(3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid

C8H14N2O5 — CID 174609623

IUPAC(3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid
SMILESCC(C)NOC(=O)[C@H](CC(=O)O)NC=O
InChIInChI=1S/C8H14N2O5/c1-5(2)10-15-8(14)6(9-4-11)3-7(12)13/h4-6,10H,3H2,1-2H3,(H,9,11)(H,12,13)/t6-/m0/s1
InChIKeyNFHLOFIJHQQTQF-LURJTMIESA-N
MW218.21 g/mol
LogP-0.97
Rot. Bonds7

About (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid

(3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid (PubChem CID 174609623) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid
PubChem CID174609623
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid
SMILESCC(C)NOC(=O)[C@H](CC(=O)O)NC=O
InChIInChI=1S/C8H14N2O5/c1-5(2)10-15-8(14)6(9-4-11)3-7(12)13/h4-6,10H,3H2,1-2H3,(H,9,11)(H,12,13)/t6-/m0/s1
InChIKeyNFHLOFIJHQQTQF-LURJTMIESA-N
XLogP-0.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid
CID 54486402
tert-butyl 2-formamido-4-methylpent-4-enoate
CID 10353162
3-formamido-5-methylhexanoic acid
CID 83618480
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid
CID 87440400
2-formamidobutanamide
CID 55291106
anilino (2S)-2-formamidopentanoate
CID 170308770
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
2-formamido-5-methoxy-4-methylpentanoic acid
CID 116502113
3-ethoxy-2-formamidopropanoic acid
CID 81079931

Frequently Asked Questions

What is the IUPAC name of (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid?
The IUPAC name of (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid (CID 174609623) is (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid.
What is the SMILES notation for (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid?
The canonical SMILES for (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid is CC(C)NOC(=O)[C@H](CC(=O)O)NC=O.
What is the InChIKey of (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid?
The InChIKey is NFHLOFIJHQQTQF-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O5/c1-5(2)10-15-8(14)6(9-4-11)3-7(12)13/h4-6,10H,3H2,1-2H3,(H,9,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid?
(3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid has a molecular weight of 218.21 g/mol, XLogP of -0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid is sourced from PubChem (CID 174609623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).