(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid

C14H17NO4 — CID 97211252

IUPAC(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)[C@@H]1CCOc2ccccc21
InChIInChI=1S/C14H17NO4/c1-9(8-13(16)17)15-14(18)11-6-7-19-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,18)(H,16,17)/t9-,11+/m0/s1
InChIKeyXOPVYDNQXVDTHQ-GXSJLCMTSA-N
MW263.29 g/mol
LogP1.53
Rot. Bonds4

About (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid

(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid (PubChem CID 97211252) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
PubChem CID97211252
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)[C@@H]1CCOc2ccccc21
InChIInChI=1S/C14H17NO4/c1-9(8-13(16)17)15-14(18)11-6-7-19-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,18)(H,16,17)/t9-,11+/m0/s1
InChIKeyXOPVYDNQXVDTHQ-GXSJLCMTSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124695587
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 125132862
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 55248313
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
3-(2,3-dihydro-1H-indene-1-carbonylamino)butanoic acid
CID 119221067
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 120652271
2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220663

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid (CID 97211252) is (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)[C@@H]1CCOc2ccccc21.
What is the InChIKey of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid?
The InChIKey is XOPVYDNQXVDTHQ-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(8-13(16)17)15-14(18)11-6-7-19-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,18)(H,16,17)/t9-,11+/m0/s1.
What are the key properties of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid?
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 97211252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).