(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid

C17H19NO6 — CID 6351511

IUPAC(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C17H19NO6/c1-2-3-4-13(17(22)23)18-15(20)7-10-8-16(21)24-14-9-11(19)5-6-12(10)14/h5-6,8-9,13,19H,2-4,7H2,1H3,(H,18,20)(H,22,23)/t13-/m0/s1
InChIKeyHDXOPGYDZWKIJS-ZDUSSCGKSA-N
MW333.34 g/mol
LogP1.80
Rot. Bonds7

About (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid (PubChem CID 6351511) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
PubChem CID6351511
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C17H19NO6/c1-2-3-4-13(17(22)23)18-15(20)7-10-8-16(21)24-14-9-11(19)5-6-12(10)14/h5-6,8-9,13,19H,2-4,7H2,1H3,(H,18,20)(H,22,23)/t13-/m0/s1
InChIKeyHDXOPGYDZWKIJS-ZDUSSCGKSA-N
XLogP1.80
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
7-hydroxy-4-octylchromen-2-one
CID 139771377
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid (CID 6351511) is (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1cc(=O)oc2cc(O)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid?
The InChIKey is HDXOPGYDZWKIJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO6/c1-2-3-4-13(17(22)23)18-15(20)7-10-8-16(21)24-14-9-11(19)5-6-12(10)14/h5-6,8-9,13,19H,2-4,7H2,1H3,(H,18,20)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 6351511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).