4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid

C29H32N2O7 — CID 40816680

IUPAC4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid
SMILESCc1c(CC(=O)N[C@H](C(=O)NCCCC(=O)O)c2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIInChI=1S/C29H32N2O7/c1-17-20-14-19-11-12-29(2,3)38-22(19)16-23(20)37-28(36)21(17)15-24(32)31-26(18-8-5-4-6-9-18)27(35)30-13-7-10-25(33)34/h4-6,8-9,14,16,26H,7,10-13,15H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyLPSBFCZNCAZFCI-SANMLTNESA-N
MW520.58 g/mol
LogP3.59
Rot. Bonds9

About 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid

4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid (PubChem CID 40816680) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid
PubChem CID40816680
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid
SMILESCc1c(CC(=O)N[C@H](C(=O)NCCCC(=O)O)c2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIInChI=1S/C29H32N2O7/c1-17-20-14-19-11-12-29(2,3)38-22(19)16-23(20)37-28(36)21(17)15-24(32)31-26(18-8-5-4-6-9-18)27(35)30-13-7-10-25(33)34/h4-6,8-9,14,16,26H,7,10-13,15H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyLPSBFCZNCAZFCI-SANMLTNESA-N
XLogP3.59
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 73257002
N-(2-morpholin-4-ylethyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869685
N-(3,4-dimethoxyphenyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869209
N-[3-(furan-2-yl)propyl]-N-methyl-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 8016596
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030
N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4838654
methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate
CID 91637116
1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate
CID 134912097
(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid (CID 40816680) is 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid is Cc1c(CC(=O)N[C@H](C(=O)NCCCC(=O)O)c2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3.
What is the InChIKey of 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid?
The InChIKey is LPSBFCZNCAZFCI-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O7/c1-17-20-14-19-11-12-29(2,3)38-22(19)16-23(20)37-28(36)21(17)15-24(32)31-26(18-8-5-4-6-9-18)27(35)30-13-7-10-25(33)34/h4-6,8-9,14,16,26H,7,10-13,15H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t26-/m0/s1.
What are the key properties of 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid?
4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid has a molecular weight of 520.58 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 40816680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).