(2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide

C14H20N4O4 — CID 122173506

IUPAC(2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide
SMILESCC(C)[C@H](N)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(N)=O
InChIInChI=1S/C14H20N4O4/c1-8(2)12(15)14(20)17(9(3)13(16)19)10-4-6-11(7-5-10)18(21)22/h4-9,12H,15H2,1-3H3,(H2,16,19)/t9-,12-/m0/s1
InChIKeyUZWBDKNAAOJWOX-CABZTGNLSA-N
MW308.34 g/mol
LogP0.78
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide

(2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide (PubChem CID 122173506) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide
PubChem CID122173506
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide
SMILESCC(C)[C@H](N)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(N)=O
InChIInChI=1S/C14H20N4O4/c1-8(2)12(15)14(20)17(9(3)13(16)19)10-4-6-11(7-5-10)18(21)22/h4-9,12H,15H2,1-3H3,(H2,16,19)/t9-,12-/m0/s1
InChIKeyUZWBDKNAAOJWOX-CABZTGNLSA-N
XLogP0.78
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.78
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

(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
CID 61148730
N-(1-methoxyethyl)-N-(4-nitrophenyl)acetamide
CID 121221118
2-(dimethylamino)-N-(4-nitrophenyl)-N-propan-2-ylacetamide
CID 23507202
(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium
CID 135446131
2-(4-nitroanilino)propanamide
CID 43400796
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide
CID 61148729
bis(4-nitrophenyl)carbamic acid
CID 20515803
4-nitro-N-(4-propan-2-ylphenyl)benzohydrazide
CID 54315898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide (CID 122173506) is (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide is CC(C)[C@H](N)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide?
The InChIKey is UZWBDKNAAOJWOX-CABZTGNLSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-8(2)12(15)14(20)17(9(3)13(16)19)10-4-6-11(7-5-10)18(21)22/h4-9,12H,15H2,1-3H3,(H2,16,19)/t9-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide?
(2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide has a molecular weight of 308.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 122173506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).