(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate

C15H21N2O3- — CID 7559953

IUPAC(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@@H](C)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-4-10(2)13(14(18)19)17-15(20)16-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t10-,11+,13+/m1/s1
InChIKeyNYSWUNHGEKABJG-MDZLAQPJSA-M
MW277.34 g/mol
LogP1.21
Rot. Bonds6

About (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate

(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate (PubChem CID 7559953) has the molecular formula C15H21N2O3- and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
PubChem CID7559953
Molecular FormulaC15H21N2O3-
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@@H](C)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-4-10(2)13(14(18)19)17-15(20)16-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t10-,11+,13+/m1/s1
InChIKeyNYSWUNHGEKABJG-MDZLAQPJSA-M
XLogP1.21
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate with MolForge

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Related Compounds

(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
CID 62304220
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide
CID 42703995

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate?
The IUPAC name of (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate (CID 7559953) is (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate.
What is the SMILES notation for (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate?
The canonical SMILES for (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate is CC[C@@H](C)[C@H](NC(=O)N[C@@H](C)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate?
The InChIKey is NYSWUNHGEKABJG-MDZLAQPJSA-M. The full InChI is InChI=1S/C15H22N2O3/c1-4-10(2)13(14(18)19)17-15(20)16-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t10-,11+,13+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate?
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate has a molecular weight of 277.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate is sourced from PubChem (CID 7559953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).