ethyl (2S)-2-formamido-4-methylpentanoate

C9H17NO3 — CID 54441995

IUPACethyl (2S)-2-formamido-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C9H17NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h6-8H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyWOTSXGXWOLTSHT-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds6

About ethyl (2S)-2-formamido-4-methylpentanoate

ethyl (2S)-2-formamido-4-methylpentanoate (PubChem CID 54441995) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (2S)-2-formamido-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-formamido-4-methylpentanoate
PubChem CID54441995
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (2S)-2-formamido-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C9H17NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h6-8H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyWOTSXGXWOLTSHT-QMMMGPOBSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-6-amino-2-formamidohexanoate
CID 57231978
ethyl 2-formamido-5-methylhex-4-enoate
CID 10465363
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl (2S)-4-cyano-2-formamidobutanoate
CID 131857866
2-(2-formamidopentanoylamino)-4-methylpentanamide
CID 130441873
ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
(2S)-N-(2-amino-2-oxoethyl)-2-formamido-4-methylpentanamide
CID 163530285
[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate
CID 57229239
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 18597313

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-formamido-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-formamido-4-methylpentanoate (CID 54441995) is ethyl (2S)-2-formamido-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-formamido-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-formamido-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC=O.
What is the InChIKey of ethyl (2S)-2-formamido-4-methylpentanoate?
The InChIKey is WOTSXGXWOLTSHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h6-8H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-formamido-4-methylpentanoate?
ethyl (2S)-2-formamido-4-methylpentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-formamido-4-methylpentanoate is sourced from PubChem (CID 54441995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).