(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid

C15H22N2O4 — CID 62001738

IUPAC(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)19)16-15(20)17(3)11-6-8-12(21-4)9-7-11/h6-10,13H,5H2,1-4H3,(H,16,20)(H,18,19)/t10?,13-/m0/s1
InChIKeyBZCBSHIWPDGTNW-HQVZTVAUSA-N
MW294.35 g/mol
LogP2.34
Rot. Bonds6

About (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid (PubChem CID 62001738) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
PubChem CID62001738
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)19)16-15(20)17(3)11-6-8-12(21-4)9-7-11/h6-10,13H,5H2,1-4H3,(H,16,20)(H,18,19)/t10?,13-/m0/s1
InChIKeyBZCBSHIWPDGTNW-HQVZTVAUSA-N
XLogP2.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
(2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 107737182
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid
CID 120686644
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 61203270
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(4-methoxyphenoxy)acetate
CID 55750862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid (CID 62001738) is (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(C)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is BZCBSHIWPDGTNW-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)19)16-15(20)17(3)11-6-8-12(21-4)9-7-11/h6-10,13H,5H2,1-4H3,(H,16,20)(H,18,19)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 62001738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).