(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid

C14H23N3O4 — CID 103572263

IUPAC(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
SMILESCCCn1cc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H23N3O4/c1-5-6-17-9-10(8-15-17)11(7-12(18)19)16-13(20)21-14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKeyGUTXBKAQUUFRDB-LLVKDONJSA-N
MW297.36 g/mol
LogP2.33
Rot. Bonds6

About (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid (PubChem CID 103572263) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
PubChem CID103572263
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
SMILESCCCn1cc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H23N3O4/c1-5-6-17-9-10(8-15-17)11(7-12(18)19)16-13(20)21-14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKeyGUTXBKAQUUFRDB-LLVKDONJSA-N
XLogP2.33
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
tert-butyl N-[2,3-dihydroxy-3-(1-propylpyrazol-4-yl)propyl]carbamate
CID 170831773
(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79584929
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
CID 104939345
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 83089458
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
tert-butyl N-[3-(1-propylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169467138

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid?
The IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid (CID 103572263) is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid?
The canonical SMILES for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid is CCCn1cc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid?
The InChIKey is GUTXBKAQUUFRDB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-6-17-9-10(8-15-17)11(7-12(18)19)16-13(20)21-14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid?
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 103572263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).