(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid

C14H22N2O5 — CID 91506525

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=CC(=O)O)C[C@@H]1CCNC1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-10(4-5-11(17)18)8-9-6-7-15-12(9)19/h4-5,9-10H,6-8H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)/t9-,10+/m0/s1
InChIKeyRDBQIZUXEFWWCW-VHSXEESVSA-N
MW298.34 g/mol
LogP1.05
Rot. Bonds5

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid (PubChem CID 91506525) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
PubChem CID91506525
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=CC(=O)O)C[C@@H]1CCNC1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-10(4-5-11(17)18)8-9-6-7-15-12(9)19/h4-5,9-10H,6-8H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)/t9-,10+/m0/s1
InChIKeyRDBQIZUXEFWWCW-VHSXEESVSA-N
XLogP1.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
tert-butyl N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]carbamate
CID 166157042
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(1Z)-1-(2-oxooxolan-3-ylidene)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamate
CID 23559959
cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 90952546
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 143215530
tert-butyl N-[3-hydroxy-4-(methylamino)-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamate
CID 157044319
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-phenylacetyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 5288161
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate
CID 166170476

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid (CID 91506525) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid is CC(C)(C)OC(=O)N[C@H](C=CC(=O)O)C[C@@H]1CCNC1=O.
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
The InChIKey is RDBQIZUXEFWWCW-VHSXEESVSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-10(4-5-11(17)18)8-9-6-7-15-12(9)19/h4-5,9-10H,6-8H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid is sourced from PubChem (CID 91506525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).