(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate

C27H22NO6- — CID 7896812

IUPAC(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
SMILESC[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C27H23NO6/c1-17(26(30)28-23(27(31)32)14-18-8-4-2-5-9-18)33-20-12-13-21-22(19-10-6-3-7-11-19)16-25(29)34-24(21)15-20/h2-13,15-17,23H,14H2,1H3,(H,28,30)(H,31,32)/p-1/t17-,23-/m0/s1
InChIKeyDPLGBTLDCZDSIR-SBUREZEXSA-M
MW456.47 g/mol
LogP2.70
Rot. Bonds8

About (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate

(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 7896812) has the molecular formula C27H22NO6- and a molecular weight of 456.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
PubChem CID7896812
Molecular FormulaC27H22NO6-
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Name(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
SMILESC[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C27H23NO6/c1-17(26(30)28-23(27(31)32)14-18-8-4-2-5-9-18)33-20-12-13-21-22(19-10-6-3-7-11-19)16-25(29)34-24(21)15-20/h2-13,15-17,23H,14H2,1H3,(H,28,30)(H,31,32)/p-1/t17-,23-/m0/s1
InChIKeyDPLGBTLDCZDSIR-SBUREZEXSA-M
XLogP2.70
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide
CID 46895181
2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235109
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 75490950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate (CID 7896812) is (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate is C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate?
The InChIKey is DPLGBTLDCZDSIR-SBUREZEXSA-M. The full InChI is InChI=1S/C27H23NO6/c1-17(26(30)28-23(27(31)32)14-18-8-4-2-5-9-18)33-20-12-13-21-22(19-10-6-3-7-11-19)16-25(29)34-24(21)15-20/h2-13,15-17,23H,14H2,1H3,(H,28,30)(H,31,32)/p-1/t17-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 456.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7896812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).