2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid

C18H29N3O6 — CID 175458087

IUPAC2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C(=O)O
InChIInChI=1S/C18H29N3O6/c1-18(2,3)27-17(26)21-12(8-10-4-5-10)15(23)20-13(16(24)25)9-11-6-7-19-14(11)22/h10-13H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,21,26)(H,24,25)
InChIKeyJAAQMELELXZONX-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.78
Rot. Bonds8

About 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid

2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid (PubChem CID 175458087) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
PubChem CID175458087
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C(=O)O
InChIInChI=1S/C18H29N3O6/c1-18(2,3)27-17(26)21-12(8-10-4-5-10)15(23)20-13(16(24)25)9-11-6-7-19-14(11)22/h10-13H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,21,26)(H,24,25)
InChIKeyJAAQMELELXZONX-UHFFFAOYSA-N
XLogP0.78
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
(2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid
CID 175458218
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
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
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000660
tert-butyl N-[3-hydroxy-4-(methylamino)-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamate
CID 157044319
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] benzoate
CID 162695583
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
The IUPAC name of 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid (CID 175458087) is 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid.
What is the SMILES notation for 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
The canonical SMILES for 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid is CC(C)(C)OC(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C(=O)O.
What is the InChIKey of 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
The InChIKey is JAAQMELELXZONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6/c1-18(2,3)27-17(26)21-12(8-10-4-5-10)15(23)20-13(16(24)25)9-11-6-7-19-14(11)22/h10-13H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,21,26)(H,24,25).
What are the key properties of 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid?
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid has a molecular weight of 383.45 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid is sourced from PubChem (CID 175458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).