5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid

C19H24ClN3O7 — CID 88532560

IUPAC5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid
SMILESCOC(=O)N(c1ccccc1)C(C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl
InChIInChI=1S/C19H24ClN3O7/c1-11(17(27)22-14(9-16(25)26)15(24)10-20)21-18(28)12(2)23(19(29)30-3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,21,28)(H,22,27)(H,25,26)
InChIKeyQNYUOHOXJAIQBQ-UHFFFAOYSA-N
MW441.87 g/mol
LogP0.92
Rot. Bonds10

About 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid

5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid (PubChem CID 88532560) has the molecular formula C19H24ClN3O7 and a molecular weight of 441.87 g/mol. Its IUPAC name is 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid
PubChem CID88532560
Molecular FormulaC19H24ClN3O7
Molecular Weight441.87 g/mol
Exact Mass441.13
IUPAC Name5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid
SMILESCOC(=O)N(c1ccccc1)C(C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl
InChIInChI=1S/C19H24ClN3O7/c1-11(17(27)22-14(9-16(25)26)15(24)10-20)21-18(28)12(2)23(19(29)30-3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,21,28)(H,22,27)(H,25,26)
InChIKeyQNYUOHOXJAIQBQ-UHFFFAOYSA-N
XLogP0.92
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 50.92
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

5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
CID 159422022
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7016104
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
(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
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
2-[2-(N-methylanilino)propanoylamino]propanoic acid
CID 82041910
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride
CID 53471676
2-(N-methoxycarbonylanilino)butanoic acid
CID 70150820

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid (CID 88532560) is 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid is COC(=O)N(c1ccccc1)C(C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl.
What is the InChIKey of 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid?
The InChIKey is QNYUOHOXJAIQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O7/c1-11(17(27)22-14(9-16(25)26)15(24)10-20)21-18(28)12(2)23(19(29)30-3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,21,28)(H,22,27)(H,25,26).
What are the key properties of 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid?
5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid has a molecular weight of 441.87 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 88532560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).