2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid

C15H16ClN3O4 — CID 7070087

IUPAC2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NCC(=O)O
InChIInChI=1S/C15H16ClN3O4/c1-8(14(22)17-7-13(20)21)18-15(23)12-6-9-5-10(16)3-4-11(9)19(12)2/h3-6,8H,7H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)/t8-/m0/s1
InChIKeyGFYULBSOBQVUJH-QMMMGPOBSA-N
MW337.76 g/mol
LogP1.15
Rot. Bonds5

About 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid (PubChem CID 7070087) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
PubChem CID7070087
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NCC(=O)O
InChIInChI=1S/C15H16ClN3O4/c1-8(14(22)17-7-13(20)21)18-15(23)12-6-9-5-10(16)3-4-11(9)19(12)2/h3-6,8H,7H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)/t8-/m0/s1
InChIKeyGFYULBSOBQVUJH-QMMMGPOBSA-N
XLogP1.15
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[(1,5-dimethylindole-2-carbonyl)amino]propanoylamino]acetic acid
CID 4967330
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
CID 7070152
2-[(6-chloro-1-methylindole-2-carbonyl)amino]acetic acid
CID 110835856
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 4837291
2-[[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 4837910
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213
N-(1-aminopropan-2-yl)-6-chloro-1-methylindole-2-carboxamide
CID 110833586
methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
CID 4966647

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid (CID 7070087) is 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid is C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid?
The InChIKey is GFYULBSOBQVUJH-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-8(14(22)17-7-13(20)21)18-15(23)12-6-9-5-10(16)3-4-11(9)19(12)2/h3-6,8H,7H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid has a molecular weight of 337.76 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 7070087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).