(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid

C15H22N2O4 — CID 40614014

IUPAC(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1ccccc1OC)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-10(2)13(14(18)19)17-15(20)16-9-11-7-5-6-8-12(11)21-3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t10-,13-/m0/s1
InChIKeyRTCAURBJBHSOAZ-GWCFXTLKSA-N
MW294.35 g/mol
LogP1.99
Rot. Bonds7

About (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid

(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 40614014) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
PubChem CID40614014
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1ccccc1OC)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-10(2)13(14(18)19)17-15(20)16-9-11-7-5-6-8-12(11)21-3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t10-,13-/m0/s1
InChIKeyRTCAURBJBHSOAZ-GWCFXTLKSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
methyl 2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoate
CID 4043344
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
(2R,3R)-2-(carbamoylamino)-N-[(2-methoxyphenyl)methyl]-3-methylpentanamide
CID 2713290
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032
4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61181353
1-[(2-methoxyphenyl)methyl]-3-[(1S)-1-(2-methylphenyl)ethyl]urea
CID 38152013
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
1-[(2-methoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)propyl]urea
CID 134042538
1-[(2-methoxyphenyl)methyl]-3-(2-phenylpropyl)urea
CID 51291119

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid (CID 40614014) is (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)NCc1ccccc1OC)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is RTCAURBJBHSOAZ-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-10(2)13(14(18)19)17-15(20)16-9-11-7-5-6-8-12(11)21-3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 40614014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).