(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid

C21H18N2O4 — CID 87084915

IUPAC(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)O
InChIInChI=1S/C21H18N2O4/c1-14(24)19(21(26)27)23-20(25)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,24H,22H2,1H3,(H,23,25)(H,26,27)/t14-,19+/m1/s1
InChIKeyLUQVTCXCLNWBDK-KUHUBIRLSA-N
MW362.39 g/mol
LogP1.24
Rot. Bonds4

About (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 87084915) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID87084915
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)O
InChIInChI=1S/C21H18N2O4/c1-14(24)19(21(26)27)23-20(25)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,24H,22H2,1H3,(H,23,25)(H,26,27)/t14-,19+/m1/s1
InChIKeyLUQVTCXCLNWBDK-KUHUBIRLSA-N
XLogP1.24
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid
CID 118161163
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide
CID 56928479
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid (CID 87084915) is (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LUQVTCXCLNWBDK-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14(24)19(21(26)27)23-20(25)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,24H,22H2,1H3,(H,23,25)(H,26,27)/t14-,19+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 362.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 87084915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).