(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole

C17H23N3O4 — CID 70042653

IUPAC(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.c1cn[nH]c1
InChIInChI=1S/C14H19NO4.C3H4N2/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-2-4-5-3-1/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);1-3H,(H,4,5)/t12-;/m0./s1
InChIKeySUFCKMSNOFTRPN-YDALLXLXSA-N
MW333.39 g/mol
LogP2.82
Rot. Bonds6

About (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole

(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole (PubChem CID 70042653) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole.

Molecular Properties

Compound Name(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole
PubChem CID70042653
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.c1cn[nH]c1
InChIInChI=1S/C14H19NO4.C3H4N2/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-2-4-5-3-1/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);1-3H,(H,4,5)/t12-;/m0./s1
InChIKeySUFCKMSNOFTRPN-YDALLXLXSA-N
XLogP2.82
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole?
The IUPAC name of (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole (CID 70042653) is (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole.
What is the SMILES notation for (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole?
The canonical SMILES for (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.c1cn[nH]c1.
What is the InChIKey of (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole?
The InChIKey is SUFCKMSNOFTRPN-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19NO4.C3H4N2/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-2-4-5-3-1/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);1-3H,(H,4,5)/t12-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole?
(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole has a molecular weight of 333.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole is sourced from PubChem (CID 70042653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).