(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid

C11H12ClN3O2 — CID 174256823

IUPAC(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid
SMILESN[C@H](C(=O)O)[C@@H](N)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C11H12ClN3O2/c12-6-2-1-3-7-8(6)5(4-15-7)9(13)10(14)11(16)17/h1-4,9-10,15H,13-14H2,(H,16,17)/t9-,10-/m0/s1
InChIKeyYBTIKYRVOOFVKN-UWVGGRQHSA-N
MW253.69 g/mol
LogP1.23
Rot. Bonds3

About (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid

(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid (PubChem CID 174256823) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid
PubChem CID174256823
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid
SMILESN[C@H](C(=O)O)[C@@H](N)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C11H12ClN3O2/c12-6-2-1-3-7-8(6)5(4-15-7)9(13)10(14)11(16)17/h1-4,9-10,15H,13-14H2,(H,16,17)/t9-,10-/m0/s1
InChIKeyYBTIKYRVOOFVKN-UWVGGRQHSA-N
XLogP1.23
TPSA105.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-1H-indol-3-yl)butanedioic acid
CID 23513553
(1S)-1-(4-chloro-1H-indol-3-yl)propan-1-amine
CID 82758826
4-chloro-3-propan-2-yl-1H-indole
CID 129292866
4-(4-chloro-1H-indol-3-yl)pentanoic acid
CID 115420859
(1R,2R)-2-(4-chloro-1H-indol-3-yl)-1,2-diphenylethanol
CID 72707576
4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole
CID 134968895
2-amino-2-(3-bromo-1H-indol-4-yl)acetic acid
CID 83903017
2-amino-2-(4-methyl-1H-indol-3-yl)acetic acid
CID 82396670
(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944821
(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944842
(4-chloro-1H-indol-3-yl)-phenylmethanone
CID 12030231
(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid
CID 140944841

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid (CID 174256823) is (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid is N[C@H](C(=O)O)[C@@H](N)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid?
The InChIKey is YBTIKYRVOOFVKN-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-6-2-1-3-7-8(6)5(4-15-7)9(13)10(14)11(16)17/h1-4,9-10,15H,13-14H2,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid?
(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid has a molecular weight of 253.69 g/mol, XLogP of 1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 174256823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).