5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid

C19H24ClN3O7 — CID 16760474

IUPAC5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)NC(CC(=O)CCl)C(=O)O
InChIInChI=1S/C19H24ClN3O7/c1-11(17(26)23-15(18(27)28)8-14(24)9-20)21-16(25)12(2)22-19(29)30-10-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28)
InChIKeyTVCSFHHGURUEKZ-UHFFFAOYSA-N
MW441.87 g/mol
LogP0.57
Rot. Bonds11

About 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid

5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid (PubChem CID 16760474) has the molecular formula C19H24ClN3O7 and a molecular weight of 441.87 g/mol. Its IUPAC name is 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
PubChem CID16760474
Molecular FormulaC19H24ClN3O7
Molecular Weight441.87 g/mol
Exact Mass441.13
IUPAC Name5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)NC(CC(=O)CCl)C(=O)O
InChIInChI=1S/C19H24ClN3O7/c1-11(17(26)23-15(18(27)28)8-14(24)9-20)21-16(25)12(2)22-19(29)30-10-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28)
InChIKeyTVCSFHHGURUEKZ-UHFFFAOYSA-N
XLogP0.57
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 91136664
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
CID 159422022
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid?
The IUPAC name of 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid (CID 16760474) is 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid?
The canonical SMILES for 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid is CC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)NC(CC(=O)CCl)C(=O)O.
What is the InChIKey of 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid?
The InChIKey is TVCSFHHGURUEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O7/c1-11(17(26)23-15(18(27)28)8-14(24)9-20)21-16(25)12(2)22-19(29)30-10-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28).
What are the key properties of 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid?
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid has a molecular weight of 441.87 g/mol, XLogP of 0.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid is sourced from PubChem (CID 16760474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).