(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H20N2O5 — CID 87449848

IUPAC(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H20N2O5/c1-5-11-6-8-12(9-7-11)14(20)19-13(15(21)22)10-18-16(23)24-17(2,3)4/h1,6-9,13H,10H2,2-4H3,(H,18,23)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyHPPYXVQYFLASLJ-ZDUSSCGKSA-N
MW332.36 g/mol
LogP1.38
Rot. Bonds5

About (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 87449848) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID87449848
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H20N2O5/c1-5-11-6-8-12(9-7-11)14(20)19-13(15(21)22)10-18-16(23)24-17(2,3)4/h1,6-9,13H,10H2,2-4H3,(H,18,23)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyHPPYXVQYFLASLJ-ZDUSSCGKSA-N
XLogP1.38
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate
CID 87466886
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884393
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate
CID 58893971
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 87449848) is (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is HPPYXVQYFLASLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-5-11-6-8-12(9-7-11)14(20)19-13(15(21)22)10-18-16(23)24-17(2,3)4/h1,6-9,13H,10H2,2-4H3,(H,18,23)(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 87449848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).