(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid

C17H19NO6 — CID 5417157

IUPAC(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)Cc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C17H19NO6/c1-4-12(16(21)22)18-14(20)7-11-8(2)10-5-6-13(19)9(3)15(10)24-17(11)23/h5-6,12,19H,4,7H2,1-3H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyDGTCRFIPTQTOCR-LBPRGKRZSA-N
MW333.34 g/mol
LogP1.64
Rot. Bonds5

About (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid

(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid (PubChem CID 5417157) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
PubChem CID5417157
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)Cc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C17H19NO6/c1-4-12(16(21)22)18-14(20)7-11-8(2)10-5-6-13(19)9(3)15(10)24-17(11)23/h5-6,12,19H,4,7H2,1-3H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyDGTCRFIPTQTOCR-LBPRGKRZSA-N
XLogP1.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.64
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-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
(2R)-3-(4-chlorophenyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 45105190
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6229318
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
CID 4594138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid (CID 5417157) is (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid is CC[C@H](NC(=O)Cc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
The InChIKey is DGTCRFIPTQTOCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-12(16(21)22)18-14(20)7-11-8(2)10-5-6-13(19)9(3)15(10)24-17(11)23/h5-6,12,19H,4,7H2,1-3H3,(H,18,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.64, 5 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-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 5417157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).