[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid

C19H18N2O3 — CID 87713976

IUPAC[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid
SMILESC#Cc1ccc(NC(=O)[C@@H](NC(=O)O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C19H18N2O3/c1-3-14-9-11-16(12-10-14)20-18(22)17(21-19(23)24)13(2)15-7-5-4-6-8-15/h1,4-13,17,21H,2H3,(H,20,22)(H,23,24)/t13-,17-/m0/s1
InChIKeyFLTWAMVALDDGPK-GUYCJALGSA-N
MW322.36 g/mol
LogP3.05
Rot. Bonds5

About [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid

[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid (PubChem CID 87713976) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid
PubChem CID87713976
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid
SMILESC#Cc1ccc(NC(=O)[C@@H](NC(=O)O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C19H18N2O3/c1-3-14-9-11-16(12-10-14)20-18(22)17(21-19(23)24)13(2)15-7-5-4-6-8-15/h1,4-13,17,21H,2H3,(H,20,22)(H,23,24)/t13-,17-/m0/s1
InChIKeyFLTWAMVALDDGPK-GUYCJALGSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 89206193
N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide
CID 59008327
(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide
CID 87653191
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392111
(2R)-2-[(2,2-diphenylacetyl)amino]-N-(4-iodophenyl)-3-methylbutanamide
CID 40592995
(1-chloro-2-phenylpropyl)carbamic acid
CID 70569655
(3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]-4-phenylpentanoic acid
CID 761485
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid
CID 176961834
2-hydroxy-N-(4-methylphenyl)-2-phenylacetamide
CID 3709657
N-(4-ethynylphenyl)-2-phenylprop-2-enamide
CID 171782277
2-acetamido-3-phenylbutanoic acid
CID 14036079
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid (CID 87713976) is [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid is C#Cc1ccc(NC(=O)[C@@H](NC(=O)O)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid?
The InChIKey is FLTWAMVALDDGPK-GUYCJALGSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-14-9-11-16(12-10-14)20-18(22)17(21-19(23)24)13(2)15-7-5-4-6-8-15/h1,4-13,17,21H,2H3,(H,20,22)(H,23,24)/t13-,17-/m0/s1.
What are the key properties of [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid has a molecular weight of 322.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87713976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).