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

C21H20ClN3O4 — CID 7070110

IUPAC(2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid
SMILESC[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18+/m0/s1
InChIKeyVLCXFSOGXJRQPQ-KPZWWZAWSA-N
MW413.86 g/mol
LogP2.89
Rot. Bonds6

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

(2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid (PubChem CID 7070110) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid
PubChem CID7070110
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid
SMILESC[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18+/m0/s1
InChIKeyVLCXFSOGXJRQPQ-KPZWWZAWSA-N
XLogP2.89
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid (CID 7070110) is (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid is C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid?
The InChIKey is VLCXFSOGXJRQPQ-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid?
(2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid has a molecular weight of 413.86 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 7070110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).