5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid

C20H25ClN2O7 — CID 159422022

IUPAC5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
SMILESCC(CC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CCl
InChIInChI=1S/C20H25ClN2O7/c1-12(19(28)23-15(9-18(26)27)17(25)10-21)8-16(24)13(2)22-20(29)30-11-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27)
InChIKeyLPWOTSPZJDCNRS-UHFFFAOYSA-N
MW440.88 g/mol
LogP1.66
Rot. Bonds12

About 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid

5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid (PubChem CID 159422022) has the molecular formula C20H25ClN2O7 and a molecular weight of 440.88 g/mol. Its IUPAC name is 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
PubChem CID159422022
Molecular FormulaC20H25ClN2O7
Molecular Weight440.88 g/mol
Exact Mass440.14
IUPAC Name5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
SMILESCC(CC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CCl
InChIInChI=1S/C20H25ClN2O7/c1-12(19(28)23-15(9-18(26)27)17(25)10-21)8-16(24)13(2)22-20(29)30-11-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27)
InChIKeyLPWOTSPZJDCNRS-UHFFFAOYSA-N
XLogP1.66
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid (CID 159422022) is 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid is CC(CC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CCl.
What is the InChIKey of 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid?
The InChIKey is LPWOTSPZJDCNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O7/c1-12(19(28)23-15(9-18(26)27)17(25)10-21)8-16(24)13(2)22-20(29)30-11-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27).
What are the key properties of 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid?
5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid has a molecular weight of 440.88 g/mol, XLogP of 1.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 159422022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).