(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid

C18H24N2O10S — CID 134920353

IUPAC(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H24N2O10S/c1-18(2,3)30-15(21)9-8-14(16(22)23)19-17(24)29-10-11-31(27,28)13-6-4-12(5-7-13)20(25)26/h4-7,14H,8-11H2,1-3H3,(H,19,24)(H,22,23)/t14-/m0/s1
InChIKeyOXAKEAVKSSCDTQ-AWEZNQCLSA-N
MW460.46 g/mol
LogP1.67
Rot. Bonds10

About (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid

(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid (PubChem CID 134920353) has the molecular formula C18H24N2O10S and a molecular weight of 460.46 g/mol. Its IUPAC name is (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid
PubChem CID134920353
Molecular FormulaC18H24N2O10S
Molecular Weight460.46 g/mol
Exact Mass460.12
IUPAC Name(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H24N2O10S/c1-18(2,3)30-15(21)9-8-14(16(22)23)19-17(24)29-10-11-31(27,28)13-6-4-12(5-7-13)20(25)26/h4-7,14H,8-11H2,1-3H3,(H,19,24)(H,22,23)/t14-/m0/s1
InChIKeyOXAKEAVKSSCDTQ-AWEZNQCLSA-N
XLogP1.67
TPSA179.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic 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

(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid
CID 176975716
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-2-[2-(benzenesulfonyl)ethoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 171512682
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 131999125
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901
tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
CID 146799252
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid
CID 10996785
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid (CID 134920353) is (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is OXAKEAVKSSCDTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O10S/c1-18(2,3)30-15(21)9-8-14(16(22)23)19-17(24)29-10-11-31(27,28)13-6-4-12(5-7-13)20(25)26/h4-7,14H,8-11H2,1-3H3,(H,19,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid?
(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 460.46 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 134920353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).