ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate

C15H30N2O4 — CID 88525208

IUPACethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate
SMILESCCCCON(C(=O)[C@@H](N)CC(C)C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C15H30N2O4/c1-6-8-9-21-17(12(5)15(19)20-7-2)14(18)13(16)10-11(3)4/h11-13H,6-10,16H2,1-5H3/t12-,13-/m0/s1
InChIKeyIGUBNKWOONFHED-STQMWFEESA-N
MW302.42 g/mol
LogP1.87
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate

ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate (PubChem CID 88525208) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate
PubChem CID88525208
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate
SMILESCCCCON(C(=O)[C@@H](N)CC(C)C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C15H30N2O4/c1-6-8-9-21-17(12(5)15(19)20-7-2)14(18)13(16)10-11(3)4/h11-13H,6-10,16H2,1-5H3/t12-,13-/m0/s1
InChIKeyIGUBNKWOONFHED-STQMWFEESA-N
XLogP1.87
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
(2S)-2-amino-4-methyl-N,N-dipentylpentanamide
CID 61164908
(2R)-2-amino-N,N-dihexyl-4-methylpentanamide
CID 104903090
(2R)-2-amino-N-butyl-N-cyclopropyl-4-methylpentanamide
CID 104903070
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
2-amino-N,4-dimethylpentanehydrazide
CID 116848873
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate
CID 61158746
2-amino-N,N-diethyl-4-methylpentanamide
CID 24697294
(2S)-2-amino-N-(1-hydroxypropan-2-yl)-N,4-dimethylpentanamide
CID 104551700
(2S)-2-amino-N-(2-methoxyethyl)-N,4-dimethylpentanamide
CID 61159296

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate (CID 88525208) is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate is CCCCON(C(=O)[C@@H](N)CC(C)C)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate?
The InChIKey is IGUBNKWOONFHED-STQMWFEESA-N. The full InChI is InChI=1S/C15H30N2O4/c1-6-8-9-21-17(12(5)15(19)20-7-2)14(18)13(16)10-11(3)4/h11-13H,6-10,16H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate?
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate has a molecular weight of 302.42 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-butoxyamino]propanoate is sourced from PubChem (CID 88525208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).