(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide

C14H21N5O4 — CID 9278465

IUPAC(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-9(2)12(18-14(15)21)13(20)17-8-7-16-10-5-3-4-6-11(10)19(22)23/h3-6,9,12,16H,7-8H2,1-2H3,(H,17,20)(H3,15,18,21)/t12-/m0/s1
InChIKeySCTGVBQEKKYTFX-LBPRGKRZSA-N
MW323.35 g/mol
LogP0.82
Rot. Bonds8

About (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide

(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide (PubChem CID 9278465) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
PubChem CID9278465
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-9(2)12(18-14(15)21)13(20)17-8-7-16-10-5-3-4-6-11(10)19(22)23/h3-6,9,12,16H,7-8H2,1-2H3,(H,17,20)(H3,15,18,21)/t12-/m0/s1
InChIKeySCTGVBQEKKYTFX-LBPRGKRZSA-N
XLogP0.82
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 34200440
2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 16963198
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea
CID 43041790
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-(1-amino-4-methylpentan-2-yl)-3-(2-nitroanilino)propanamide
CID 119586024
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9278940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide (CID 9278465) is (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide is CC(C)[C@H](NC(N)=O)C(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
The InChIKey is SCTGVBQEKKYTFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-9(2)12(18-14(15)21)13(20)17-8-7-16-10-5-3-4-6-11(10)19(22)23/h3-6,9,12,16H,7-8H2,1-2H3,(H,17,20)(H3,15,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide?
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide has a molecular weight of 323.35 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide is sourced from PubChem (CID 9278465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).