(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid

C15H18N2O4 — CID 58835525

IUPAC(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
SMILESCC(=O)[C@@H](N)C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-9(18)12(16)7-15(21,14(19)20)6-10-8-17-13-5-3-2-4-11(10)13/h2-5,8,12,17,21H,6-7,16H2,1H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyVIYQWHJIVAIBPB-SWLSCSKDSA-N
MW290.32 g/mol
LogP0.83
Rot. Bonds6

About (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid

(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid (PubChem CID 58835525) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
PubChem CID58835525
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
SMILESCC(=O)[C@@H](N)C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-9(18)12(16)7-15(21,14(19)20)6-10-8-17-13-5-3-2-4-11(10)13/h2-5,8,12,17,21H,6-7,16H2,1H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyVIYQWHJIVAIBPB-SWLSCSKDSA-N
XLogP0.83
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
CID 11244087
acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne
CID 158928090
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
CID 10173410
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 86649661
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid?
The IUPAC name of (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid (CID 58835525) is (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid.
What is the SMILES notation for (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid?
The canonical SMILES for (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid is CC(=O)[C@@H](N)C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid?
The InChIKey is VIYQWHJIVAIBPB-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(18)12(16)7-15(21,14(19)20)6-10-8-17-13-5-3-2-4-11(10)13/h2-5,8,12,17,21H,6-7,16H2,1H3,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid?
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid is sourced from PubChem (CID 58835525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).