(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide

C11H16N4O3 — CID 129361681

IUPAC(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
SMILESNCCNC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N4O3/c12-5-6-14-11(16)10(13)7-8-1-3-9(4-2-8)15(17)18/h1-4,10H,5-7,12-13H2,(H,14,16)/t10-/m1/s1
InChIKeyPLXVCVKECHOALJ-SNVBAGLBSA-N
MW252.27 g/mol
LogP-0.46
Rot. Bonds6

About (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide

(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide (PubChem CID 129361681) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
PubChem CID129361681
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
SMILESNCCNC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N4O3/c12-5-6-14-11(16)10(13)7-8-1-3-9(4-2-8)15(17)18/h1-4,10H,5-7,12-13H2,(H,14,16)/t10-/m1/s1
InChIKeyPLXVCVKECHOALJ-SNVBAGLBSA-N
XLogP-0.46
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
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-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
CID 56682178
(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11294073
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
CID 67434643

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide (CID 129361681) is (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide is NCCNC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide?
The InChIKey is PLXVCVKECHOALJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-5-6-14-11(16)10(13)7-8-1-3-9(4-2-8)15(17)18/h1-4,10H,5-7,12-13H2,(H,14,16)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide?
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide has a molecular weight of 252.27 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 129361681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).