ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate

C12H17N3O3 — CID 59103872

IUPACethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate
SMILESCCOC(=O)[C@H](CN)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H17N3O3/c1-2-18-11(16)10(8-13)15-12(17)14-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyUXLRKIDERAEZBB-JTQLQIEISA-N
MW251.29 g/mol
LogP0.70
Rot. Bonds5

About ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate

ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate (PubChem CID 59103872) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate
PubChem CID59103872
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate
SMILESCCOC(=O)[C@H](CN)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H17N3O3/c1-2-18-11(16)10(8-13)15-12(17)14-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyUXLRKIDERAEZBB-JTQLQIEISA-N
XLogP0.70
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-aminopropan-2-yl)-3-phenylurea
CID 23364218
ethyl 2-diethoxyphosphoryl-2-(phenylcarbamoylamino)acetate
CID 4210354
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
ethyl 2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoate
CID 61381164
3-(methylamino)-2-(phenylcarbamoylamino)propanoic acid
CID 44607224
ethyl 2-[[4-(diazenecarbonyl)phenyl]carbamoylamino]-3-phenylpropanoate
CID 141042281
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
N-(2-aminoethyl)-2-(phenylcarbamoylamino)propanamide;hydrochloride
CID 119383618

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate (CID 59103872) is ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate is CCOC(=O)[C@H](CN)NC(=O)Nc1ccccc1.
What is the InChIKey of ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate?
The InChIKey is UXLRKIDERAEZBB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-11(16)10(8-13)15-12(17)14-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3,(H2,14,15,17)/t10-/m0/s1.
What are the key properties of ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate?
ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate has a molecular weight of 251.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 59103872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).