3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate

C19H23ClN3O4- — CID 7633390

IUPAC3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C19H24ClN3O4/c1-4-11(2)17(19(27)21-8-7-16(24)25)22-18(26)15-10-12-9-13(20)5-6-14(12)23(15)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,21,27)(H,22,26)(H,24,25)/p-1/t11-,17+/m1/s1
InChIKeyIQUWPODREXZPKM-DIFFPNOSSA-M
MW392.86 g/mol
LogP1.23
Rot. Bonds8

About 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate

3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate (PubChem CID 7633390) has the molecular formula C19H23ClN3O4- and a molecular weight of 392.86 g/mol. Its IUPAC name is 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Name3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
PubChem CID7633390
Molecular FormulaC19H23ClN3O4-
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C19H24ClN3O4/c1-4-11(2)17(19(27)21-8-7-16(24)25)22-18(26)15-10-12-9-13(20)5-6-14(12)23(15)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,21,27)(H,22,26)(H,24,25)/p-1/t11-,17+/m1/s1
InChIKeyIQUWPODREXZPKM-DIFFPNOSSA-M
XLogP1.23
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate with MolForge

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Related Compounds

3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
CID 4966647
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 40962869
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
CID 7070152
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 4837291
methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate
CID 7070170
methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate
CID 166342088

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate?
The IUPAC name of 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate (CID 7633390) is 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate.
What is the SMILES notation for 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate?
The canonical SMILES for 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate is CC[C@@H](C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NCCC(=O)[O-].
What is the InChIKey of 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate?
The InChIKey is IQUWPODREXZPKM-DIFFPNOSSA-M. The full InChI is InChI=1S/C19H24ClN3O4/c1-4-11(2)17(19(27)21-8-7-16(24)25)22-18(26)15-10-12-9-13(20)5-6-14(12)23(15)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,21,27)(H,22,26)(H,24,25)/p-1/t11-,17+/m1/s1.
What are the key properties of 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate?
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate has a molecular weight of 392.86 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 7633390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).