(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid

C14H20N2O5 — CID 122100115

IUPAC(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCCOc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O5/c1-3-10(2)13(14(17)18)15-8-9-21-12-7-5-4-6-11(12)16(19)20/h4-7,10,13,15H,3,8-9H2,1-2H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyLTJHFZGWXHJSAT-GWCFXTLKSA-N
MW296.32 g/mol
LogP2.06
Rot. Bonds9

About (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid

(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid (PubChem CID 122100115) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid
PubChem CID122100115
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCCOc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O5/c1-3-10(2)13(14(17)18)15-8-9-21-12-7-5-4-6-11(12)16(19)20/h4-7,10,13,15H,3,8-9H2,1-2H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyLTJHFZGWXHJSAT-GWCFXTLKSA-N
XLogP2.06
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
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'}

Analyze (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
2-ethoxy-4-(2-nitrophenoxy)butanoic acid
CID 63073978
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
CID 2935371
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
CID 15839962
3-(2-nitrophenoxy)propan-1-ol
CID 18791292

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid (CID 122100115) is (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid is CC[C@H](C)[C@H](NCCOc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid?
The InChIKey is LTJHFZGWXHJSAT-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-10(2)13(14(17)18)15-8-9-21-12-7-5-4-6-11(12)16(19)20/h4-7,10,13,15H,3,8-9H2,1-2H3,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid is sourced from PubChem (CID 122100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).