(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid

C14H14BrNO5 — CID 107834199

IUPAC(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H14BrNO5/c15-10-1-2-12-8(6-10)5-9(7-21-12)13(18)16-4-3-11(17)14(19)20/h1-2,5-6,11,17H,3-4,7H2,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyOWCQBTRXOWYQLW-NSHDSACASA-N
MW356.17 g/mol
LogP1.18
Rot. Bonds5

About (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 107834199) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
PubChem CID107834199
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H14BrNO5/c15-10-1-2-12-8(6-10)5-9(7-21-12)13(18)16-4-3-11(17)14(19)20/h1-2,5-6,11,17H,3-4,7H2,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyOWCQBTRXOWYQLW-NSHDSACASA-N
XLogP1.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357667
6-bromo-N-(2-bromoprop-2-enyl)-2H-chromene-3-carboxamide
CID 113227499
6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide
CID 103801126
6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2H-chromene-3-carboxamide
CID 22578541
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2H-chromene-3-carboxamide
CID 64546411
6-bromo-N-[(3-chlorophenyl)methyl]-2H-chromene-3-carboxamide
CID 22578485
6-bromo-N-[(3-methyloxetan-3-yl)methyl]-2H-chromene-3-carboxamide
CID 78957328
(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120694172
6-bromo-N-[(3-hydroxycyclopentyl)methyl]-2H-chromene-3-carboxamide
CID 103280040
(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006650
N-(3-hydroxybutyl)-2H-chromene-3-carboxamide
CID 111429331
6-chloro-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide
CID 119504069

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid (CID 107834199) is (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)C1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid?
The InChIKey is OWCQBTRXOWYQLW-NSHDSACASA-N. The full InChI is InChI=1S/C14H14BrNO5/c15-10-1-2-12-8(6-10)5-9(7-21-12)13(18)16-4-3-11(17)14(19)20/h1-2,5-6,11,17H,3-4,7H2,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid has a molecular weight of 356.17 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).