[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate

C12H17N3O3 — CID 166675608

IUPAC[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C12H17N3O3/c1-8(13)11(16)15-10-5-3-9(4-6-10)7-18-12(17)14-2/h3-6,8H,7,13H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyMSABLEALTLSESK-QMMMGPOBSA-N
MW251.29 g/mol
LogP0.83
Rot. Bonds4

About [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate

[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate (PubChem CID 166675608) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
PubChem CID166675608
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C12H17N3O3/c1-8(13)11(16)15-10-5-3-9(4-6-10)7-18-12(17)14-2/h3-6,8H,7,13H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyMSABLEALTLSESK-QMMMGPOBSA-N
XLogP0.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl formate
CID 155030194
(2S)-2-amino-N-[4-(cyclopentyloxymethyl)phenyl]propanamide
CID 119330095
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
CID 139354555
methyl-[4-(methylcarbamoyloxymethyl)anilino]chloranium
CID 143747920
[4-(chloroamino)phenyl]methyl N-methylcarbamate
CID 139307114
(2R)-2-amino-N-(4-hydroxyphenyl)propanamide
CID 78972563
2-amino-N-(4-propylphenyl)propanamide
CID 43378686
(2S)-2-amino-N-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide
CID 22690589
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]propanamide
CID 61146186
4-[[(2R)-2-aminopropanoyl]amino]-N-methylbenzamide
CID 78972443

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate?
The IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate (CID 166675608) is [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)[C@H](C)N)cc1.
What is the InChIKey of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate?
The InChIKey is MSABLEALTLSESK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(13)11(16)15-10-5-3-9(4-6-10)7-18-12(17)14-2/h3-6,8H,7,13H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1.
What are the key properties of [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate?
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate has a molecular weight of 251.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 166675608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).