(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate

C18H19N2O3- — CID 6956673

IUPAC(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate
SMILESCN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H20N2O3/c1-20(13-15-10-6-3-7-11-15)18(23)19-16(17(21)22)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyPLNXIDBQONXANV-INIZCTEOSA-M
MW311.36 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate

(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate (PubChem CID 6956673) has the molecular formula C18H19N2O3- and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate
PubChem CID6956673
Molecular FormulaC18H19N2O3-
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate
SMILESCN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H20N2O3/c1-20(13-15-10-6-3-7-11-15)18(23)19-16(17(21)22)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1
InChIKeyPLNXIDBQONXANV-INIZCTEOSA-M
XLogP1.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 104902445
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
3-amino-1-benzyl-1-methylurea
CID 43163959
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
CID 2016663
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate (CID 6956673) is (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate is CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is PLNXIDBQONXANV-INIZCTEOSA-M. The full InChI is InChI=1S/C18H20N2O3/c1-20(13-15-10-6-3-7-11-15)18(23)19-16(17(21)22)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate?
(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 311.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 6956673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).