(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid

C19H30N2O4 — CID 68713650

IUPAC(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
SMILESCC(C)[C@H](NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-13(2)16(17(22)23)20-12-15(11-14-9-7-6-8-10-14)21-18(24)25-19(3,4)5/h6-10,13,15-16,20H,11-12H2,1-5H3,(H,21,24)(H,22,23)/t15?,16-/m0/s1
InChIKeyPPCJIJPKRLPTIF-LYKKTTPLSA-N
MW350.46 g/mol
LogP2.82
Rot. Bonds8

About (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid (PubChem CID 68713650) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
PubChem CID68713650
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
SMILESCC(C)[C@H](NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-13(2)16(17(22)23)20-12-15(11-14-9-7-6-8-10-14)21-18(24)25-19(3,4)5/h6-10,13,15-16,20H,11-12H2,1-5H3,(H,21,24)(H,22,23)/t15?,16-/m0/s1
InChIKeyPPCJIJPKRLPTIF-LYKKTTPLSA-N
XLogP2.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylamino]propanoic acid
CID 101484117
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
CID 11575853
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]carbamic acid
CID 69442567

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid (CID 68713650) is (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid is CC(C)[C@H](NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid?
The InChIKey is PPCJIJPKRLPTIF-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-13(2)16(17(22)23)20-12-15(11-14-9-7-6-8-10-14)21-18(24)25-19(3,4)5/h6-10,13,15-16,20H,11-12H2,1-5H3,(H,21,24)(H,22,23)/t15?,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid is sourced from PubChem (CID 68713650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).