(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide

C12H16N4O4 — CID 94150048

IUPAC(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(C)CC(N)=O
InChIInChI=1S/C12H16N4O4/c1-8(15(2)7-11(13)17)12(18)14-9-4-3-5-10(6-9)16(19)20/h3-6,8H,7H2,1-2H3,(H2,13,17)(H,14,18)/t8-/m0/s1
InChIKeyGOQMVNREEOSRFU-QMMMGPOBSA-N
MW280.28 g/mol
LogP0.34
Rot. Bonds6

About (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide

(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide (PubChem CID 94150048) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
PubChem CID94150048
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(C)CC(N)=O
InChIInChI=1S/C12H16N4O4/c1-8(15(2)7-11(13)17)12(18)14-9-4-3-5-10(6-9)16(19)20/h3-6,8H,7H2,1-2H3,(H2,13,17)(H,14,18)/t8-/m0/s1
InChIKeyGOQMVNREEOSRFU-QMMMGPOBSA-N
XLogP0.34
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
CID 4880577
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 86984191
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
CID 78512638
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
N-(3-amino-4-chlorophenyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373800
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide (CID 94150048) is (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide is C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(C)CC(N)=O.
What is the InChIKey of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide?
The InChIKey is GOQMVNREEOSRFU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8(15(2)7-11(13)17)12(18)14-9-4-3-5-10(6-9)16(19)20/h3-6,8H,7H2,1-2H3,(H2,13,17)(H,14,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide?
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide has a molecular weight of 280.28 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 94150048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).