(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate

C15H20N4O7 — CID 118902359

IUPAC(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate
SMILESCC(=O)N[C@@H](CCCCN)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O7/c1-10(20)17-14(4-2-3-5-16)15(21)26-9-11-6-12(18(22)23)8-13(7-11)19(24)25/h6-8,14H,2-5,9,16H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyFTIWSRSSYGCZDK-AWEZNQCLSA-N
MW368.35 g/mol
LogP1.18
Rot. Bonds10

About (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate

(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate (PubChem CID 118902359) has the molecular formula C15H20N4O7 and a molecular weight of 368.35 g/mol. Its IUPAC name is (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate.

Molecular Properties

Compound Name(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate
PubChem CID118902359
Molecular FormulaC15H20N4O7
Molecular Weight368.35 g/mol
Exact Mass368.13
IUPAC Name(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate
SMILESCC(=O)N[C@@H](CCCCN)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O7/c1-10(20)17-14(4-2-3-5-16)15(21)26-9-11-6-12(18(22)23)8-13(7-11)19(24)25/h6-8,14H,2-5,9,16H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyFTIWSRSSYGCZDK-AWEZNQCLSA-N
XLogP1.18
TPSA167.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(3,5-dinitrophenyl)methyl 4-aminobutanoate
CID 166671159
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
amino 2-acetamido-6-aminohexanoate
CID 89268103
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
butyl 2-acetamido-6-aminohexanoate
CID 527831
carbamoyl (2S)-2-acetamido-6-aminohexanoate
CID 57200276
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate?
The IUPAC name of (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate (CID 118902359) is (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate.
What is the SMILES notation for (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate?
The canonical SMILES for (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate is CC(=O)N[C@@H](CCCCN)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate?
The InChIKey is FTIWSRSSYGCZDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N4O7/c1-10(20)17-14(4-2-3-5-16)15(21)26-9-11-6-12(18(22)23)8-13(7-11)19(24)25/h6-8,14H,2-5,9,16H2,1H3,(H,17,20)/t14-/m0/s1.
What are the key properties of (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate?
(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate has a molecular weight of 368.35 g/mol, XLogP of 1.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate is sourced from PubChem (CID 118902359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).