(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid

C19H26N2O8S — CID 21080146

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
SMILESC=CCCCN(C[C@@H](C(=O)O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O8S/c1-5-6-9-12-20(13-14(17(22)23)18(24)29-19(2,3)4)30(27,28)16-11-8-7-10-15(16)21(25)26/h5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,22,23)/t14-/m0/s1
InChIKeyCONNHVMPKSPHQS-AWEZNQCLSA-N
MW442.49 g/mol
LogP2.59
Rot. Bonds11

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid (PubChem CID 21080146) has the molecular formula C19H26N2O8S and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
PubChem CID21080146
Molecular FormulaC19H26N2O8S
Molecular Weight442.49 g/mol
Exact Mass442.14
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
SMILESC=CCCCN(C[C@@H](C(=O)O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O8S/c1-5-6-9-12-20(13-14(17(22)23)18(24)29-19(2,3)4)30(27,28)16-11-8-7-10-15(16)21(25)26/h5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,22,23)/t14-/m0/s1
InChIKeyCONNHVMPKSPHQS-AWEZNQCLSA-N
XLogP2.59
TPSA144.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 68751200
lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide
CID 157225503
prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate
CID 25257886
dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate
CID 135080136
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
CID 155093770
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
CID 59537069
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 89048017

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid (CID 21080146) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid is C=CCCCN(C[C@@H](C(=O)O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid?
The InChIKey is CONNHVMPKSPHQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2O8S/c1-5-6-9-12-20(13-14(17(22)23)18(24)29-19(2,3)4)30(27,28)16-11-8-7-10-15(16)21(25)26/h5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid?
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid has a molecular weight of 442.49 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 21080146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).