(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide

C12H17N3O3 — CID 66568438

IUPAC(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)N
InChIInChI=1S/C12H17N3O3/c1-3-14(12(16)9(2)13)8-10-4-6-11(7-5-10)15(17)18/h4-7,9H,3,8,13H2,1-2H3/t9-/m0/s1
InChIKeyRCFZGVUKHADZOL-VIFPVBQESA-N
MW251.29 g/mol
LogP1.29
Rot. Bonds5

About (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide

(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide (PubChem CID 66568438) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
PubChem CID66568438
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)N
InChIInChI=1S/C12H17N3O3/c1-3-14(12(16)9(2)13)8-10-4-6-11(7-5-10)15(17)18/h4-7,9H,3,8,13H2,1-2H3/t9-/m0/s1
InChIKeyRCFZGVUKHADZOL-VIFPVBQESA-N
XLogP1.29
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
2-amino-N-[(4-chlorophenyl)methyl]-N-ethylpropanamide;hydrochloride
CID 119289283
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54995849
2-amino-N-[(3,4-difluorophenyl)methyl]-N-ethylpropanamide
CID 54872566
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
(2R)-2-amino-N-ethyl-N-[(3-fluorophenyl)methyl]propanamide
CID 78973383
3-amino-2-methyl-N-[(4-nitrophenyl)methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 119747750
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 166680311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide (CID 66568438) is (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide is CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide?
The InChIKey is RCFZGVUKHADZOL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-14(12(16)9(2)13)8-10-4-6-11(7-5-10)15(17)18/h4-7,9H,3,8,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide?
(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide has a molecular weight of 251.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 66568438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).