methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate

C20H29N3O8S — CID 58798683

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
SMILESC=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H29N3O8S/c1-6-7-10-13-22(32(28,29)17-12-9-8-11-16(17)23(26)27)14-15(18(24)30-5)21-19(25)31-20(2,3)4/h6,8-9,11-12,15H,1,7,10,13-14H2,2-5H3,(H,21,25)/t15-/m0/s1
InChIKeyGGABVHBIZZFZFC-HNNXBMFYSA-N
MW471.53 g/mol
LogP2.62
Rot. Bonds11

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate (PubChem CID 58798683) has the molecular formula C20H29N3O8S and a molecular weight of 471.53 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
PubChem CID58798683
Molecular FormulaC20H29N3O8S
Molecular Weight471.53 g/mol
Exact Mass471.17
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
SMILESC=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H29N3O8S/c1-6-7-10-13-22(32(28,29)17-12-9-8-11-16(17)23(26)27)14-15(18(24)30-5)21-19(25)31-20(2,3)4/h6,8-9,11-12,15H,1,7,10,13-14H2,2-5H3,(H,21,25)/t15-/m0/s1
InChIKeyGGABVHBIZZFZFC-HNNXBMFYSA-N
XLogP2.62
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate 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

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
CID 21080146
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 N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
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
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
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 67042434
tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 11599501
ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate
CID 67446060
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate
CID 135080136

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate (CID 58798683) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate is C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate?
The InChIKey is GGABVHBIZZFZFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O8S/c1-6-7-10-13-22(32(28,29)17-12-9-8-11-16(17)23(26)27)14-15(18(24)30-5)21-19(25)31-20(2,3)4/h6,8-9,11-12,15H,1,7,10,13-14H2,2-5H3,(H,21,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate has a molecular weight of 471.53 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate is sourced from PubChem (CID 58798683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).