(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid

C19H30N2O3 — CID 59926456

IUPAC(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(C)C)C(=O)O)cc1
InChIInChI=1S/C19H30N2O3/c1-12(2)10-16(20-13(3)4)18(22)21-17(19(23)24)11-15-8-6-14(5)7-9-15/h6-9,12-13,16-17,20H,10-11H2,1-5H3,(H,21,22)(H,23,24)/t16-,17-/m0/s1
InChIKeyYKIBBZZJSGKIBI-IRXDYDNUSA-N
MW334.46 g/mol
LogP2.52
Rot. Bonds9

About (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid

(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid (PubChem CID 59926456) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
PubChem CID59926456
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(C)C)C(=O)O)cc1
InChIInChI=1S/C19H30N2O3/c1-12(2)10-16(20-13(3)4)18(22)21-17(19(23)24)11-15-8-6-14(5)7-9-15/h6-9,12-13,16-17,20H,10-11H2,1-5H3,(H,21,22)(H,23,24)/t16-,17-/m0/s1
InChIKeyYKIBBZZJSGKIBI-IRXDYDNUSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223992
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250712
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18743318
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18741425
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19951822

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid (CID 59926456) is (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid is Cc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
The InChIKey is YKIBBZZJSGKIBI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-12(2)10-16(20-13(3)4)18(22)21-17(19(23)24)11-15-8-6-14(5)7-9-15/h6-9,12-13,16-17,20H,10-11H2,1-5H3,(H,21,22)(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid has a molecular weight of 334.46 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 59926456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).