(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid

C10H17NO5 — CID 18631504

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CC(=O)O
InChIInChI=1S/C10H17NO5/c1-6(7(12)5-8(13)14)11-9(15)16-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1
InChIKeyRUDSLNPRCTULBP-LURJTMIESA-N
MW231.25 g/mol
LogP0.94
Rot. Bonds4

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid (PubChem CID 18631504) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
PubChem CID18631504
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CC(=O)O
InChIInChI=1S/C10H17NO5/c1-6(7(12)5-8(13)14)11-9(15)16-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1
InChIKeyRUDSLNPRCTULBP-LURJTMIESA-N
XLogP0.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid (CID 18631504) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)CC(=O)O.
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
The InChIKey is RUDSLNPRCTULBP-LURJTMIESA-N. The full InChI is InChI=1S/C10H17NO5/c1-6(7(12)5-8(13)14)11-9(15)16-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid is sourced from PubChem (CID 18631504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).