3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid

C18H21N3O4 — CID 165495801

IUPAC3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C(NC(=O)OCc1ccccc1)C(=O)O)n1ccnc1C1CC1
InChIInChI=1S/C18H21N3O4/c1-12(21-10-9-19-16(21)14-7-8-14)15(17(22)23)20-18(24)25-11-13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeySPSHXNFRNSQEJR-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.70
Rot. Bonds7

About 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid

3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 165495801) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID165495801
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C(NC(=O)OCc1ccccc1)C(=O)O)n1ccnc1C1CC1
InChIInChI=1S/C18H21N3O4/c1-12(21-10-9-19-16(21)14-7-8-14)15(17(22)23)20-18(24)25-11-13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeySPSHXNFRNSQEJR-UHFFFAOYSA-N
XLogP2.70
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 74324961
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125456314
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid (CID 165495801) is 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C(NC(=O)OCc1ccccc1)C(=O)O)n1ccnc1C1CC1.
What is the InChIKey of 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is SPSHXNFRNSQEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(21-10-9-19-16(21)14-7-8-14)15(17(22)23)20-18(24)25-11-13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylimidazol-1-yl)-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 165495801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).