(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid

C27H23NO6 — CID 1194318

IUPAC(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
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)/t17-,23-/m1/s1
InChIKeyDPLGBTLDCZDSIR-UZUQRXQVSA-N
MW457.48 g/mol
LogP4.04
Rot. Bonds8

About (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 1194318) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
PubChem CID1194318
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
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)/t17-,23-/m1/s1
InChIKeyDPLGBTLDCZDSIR-UZUQRXQVSA-N
XLogP4.04
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 1194304
(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 75490950
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
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
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid (CID 1194318) is (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid is C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DPLGBTLDCZDSIR-UZUQRXQVSA-N. 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)/t17-,23-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 457.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 1194318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).