methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate

C21H31N3O5 — CID 146388769

IUPACmethyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H31N3O5/c1-12(2)10-15-6-8-16(9-7-15)13(3)19(26)24-17(11-18(22)25)20(27)23-14(4)21(28)29-5/h6-9,12-14,17H,10-11H2,1-5H3,(H2,22,25)(H,23,27)(H,24,26)/t13?,14-,17+/m0/s1
InChIKeyWOXUOURQTPDPPD-XLGXCUCASA-N
MW405.50 g/mol
LogP1.03
Rot. Bonds10

About methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate (PubChem CID 146388769) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate
PubChem CID146388769
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namemethyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H31N3O5/c1-12(2)10-15-6-8-16(9-7-15)13(3)19(26)24-17(11-18(22)25)20(27)23-14(4)21(28)29-5/h6-9,12-14,17H,10-11H2,1-5H3,(H2,22,25)(H,23,27)(H,24,26)/t13?,14-,17+/m0/s1
InChIKeyWOXUOURQTPDPPD-XLGXCUCASA-N
XLogP1.03
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-(dimethylamino)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoate
CID 69236269
(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
CID 68530815
3-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentanamide
CID 175979048
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
(2R)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11817897
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
N-(1-aminobutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 89455397
2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanediamide
CID 60848149
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate (CID 146388769) is methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is WOXUOURQTPDPPD-XLGXCUCASA-N. The full InChI is InChI=1S/C21H31N3O5/c1-12(2)10-15-6-8-16(9-7-15)13(3)19(26)24-17(11-18(22)25)20(27)23-14(4)21(28)29-5/h6-9,12-14,17H,10-11H2,1-5H3,(H2,22,25)(H,23,27)(H,24,26)/t13?,14-,17+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 405.50 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 146388769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).