(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid

C20H32N2O4 — CID 2756019

IUPAC(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-14(2)11-16(22-19(25)26-20(3,4)5)13-21-17(18(23)24)12-15-9-7-6-8-10-15/h6-10,14,16-17,21H,11-13H2,1-5H3,(H,22,25)(H,23,24)/t16-,17-/m0/s1
InChIKeyYLTAXVACNOZSLH-IRXDYDNUSA-N
MW364.49 g/mol
LogP3.21
Rot. Bonds9

About (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid (PubChem CID 2756019) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
PubChem CID2756019
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-14(2)11-16(22-19(25)26-20(3,4)5)13-21-17(18(23)24)12-15-9-7-6-8-10-15/h6-10,14,16-17,21H,11-13H2,1-5H3,(H,22,25)(H,23,24)/t16-,17-/m0/s1
InChIKeyYLTAXVACNOZSLH-IRXDYDNUSA-N
XLogP3.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524
2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid
CID 175227447
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050112
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid (CID 2756019) is (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid is CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid?
The InChIKey is YLTAXVACNOZSLH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-14(2)11-16(22-19(25)26-20(3,4)5)13-21-17(18(23)24)12-15-9-7-6-8-10-15/h6-10,14,16-17,21H,11-13H2,1-5H3,(H,22,25)(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid has a molecular weight of 364.49 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2756019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).