(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide

C12H17N3O3 — CID 39756608

IUPAC(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCC(N)=O)cc1)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-8(12(14)17)15-6-9-2-4-10(5-3-9)18-7-11(13)16/h2-5,8,15H,6-7H2,1H3,(H2,13,16)(H2,14,17)/t8-/m0/s1
InChIKeyAQUVZVAHBLQGPL-QMMMGPOBSA-N
MW251.29 g/mol
LogP-0.49
Rot. Bonds7

About (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide

(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide (PubChem CID 39756608) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
PubChem CID39756608
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCC(N)=O)cc1)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-8(12(14)17)15-6-9-2-4-10(5-3-9)18-7-11(13)16/h2-5,8,15H,6-7H2,1H3,(H2,13,16)(H2,14,17)/t8-/m0/s1
InChIKeyAQUVZVAHBLQGPL-QMMMGPOBSA-N
XLogP-0.49
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]propanamide
CID 10490793
2-[4-[(1-pyridin-4-ylethylamino)methyl]phenoxy]acetamide
CID 43181000
2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide
CID 43401602
2-[4-[(2,3-dimethylbutylamino)methyl]phenoxy]acetamide
CID 64568674
2-[4-[(1-hydroxypentan-3-ylamino)methyl]phenoxy]acetamide
CID 115644676
2-[4-[(octan-4-ylamino)methyl]phenoxy]acetamide
CID 103729306
2-[4-[(1-thiophen-3-ylethylamino)methyl]phenoxy]acetamide
CID 62840445
(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
CID 23625206
2-[(4-bromophenyl)methylamino]propanamide
CID 43402314
2-[4-[(2,2,3-trimethylbutylamino)methyl]phenoxy]acetamide
CID 102609863
2-[4-[[(2-hydroxy-3-methylbutyl)amino]methyl]phenoxy]acetamide
CID 115630578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide (CID 39756608) is (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide is C[C@H](NCc1ccc(OCC(N)=O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide?
The InChIKey is AQUVZVAHBLQGPL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(12(14)17)15-6-9-2-4-10(5-3-9)18-7-11(13)16/h2-5,8,15H,6-7H2,1H3,(H2,13,16)(H2,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide?
(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide has a molecular weight of 251.29 g/mol, XLogP of -0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide is sourced from PubChem (CID 39756608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).