(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid

C20H30N2O5 — CID 163856742

IUPAC(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)N(C[C@H](C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-13(16-10-8-7-9-11-16)12-22(19(26)27-20(4,5)6)15(3)17(23)21-14(2)18(24)25/h7-11,13-15H,12H2,1-6H3,(H,21,23)(H,24,25)/t13-,14-,15+/m0/s1
InChIKeyOYYISXGGGDZBQI-SOUVJXGZSA-N
MW378.47 g/mol
LogP3.01
Rot. Bonds7

About (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid (PubChem CID 163856742) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
PubChem CID163856742
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)N(C[C@H](C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-13(16-10-8-7-9-11-16)12-22(19(26)27-20(4,5)6)15(3)17(23)21-14(2)18(24)25/h7-11,13-15H,12H2,1-6H3,(H,21,23)(H,24,25)/t13-,14-,15+/m0/s1
InChIKeyOYYISXGGGDZBQI-SOUVJXGZSA-N
XLogP3.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
2-[[2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534933
(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534930
tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
CID 86633795
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid (CID 163856742) is (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](C)N(C[C@H](C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is OYYISXGGGDZBQI-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-13(16-10-8-7-9-11-16)12-22(19(26)27-20(4,5)6)15(3)17(23)21-14(2)18(24)25/h7-11,13-15H,12H2,1-6H3,(H,21,23)(H,24,25)/t13-,14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 163856742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).