(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid

C16H24N2O3 — CID 62304220

IUPAC(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
SMILESCCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)CC)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-4-11(3)14(15(19)20)18-16(21)17-13(5-2)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-,13?,14-/m0/s1
InChIKeyCWTMXDZSLSTJJL-UFPXDFCQSA-N
MW292.38 g/mol
LogP2.94
Rot. Bonds7

About (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid (PubChem CID 62304220) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
PubChem CID62304220
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
SMILESCCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)CC)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-4-11(3)14(15(19)20)18-16(21)17-13(5-2)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-,13?,14-/m0/s1
InChIKeyCWTMXDZSLSTJJL-UFPXDFCQSA-N
XLogP2.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
2-amino-3-methyl-N-(1-phenylpropyl)pentanamide
CID 62305056
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
2-[[2-(1-phenylpropylcarbamoylamino)acetyl]amino]acetic acid
CID 62306268
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid (CID 62304220) is (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid is CCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)CC)c1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid?
The InChIKey is CWTMXDZSLSTJJL-UFPXDFCQSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-11(3)14(15(19)20)18-16(21)17-13(5-2)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-,13?,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 62304220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).