benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate

C20H30N2O3 — CID 10665277

IUPACbenzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](N)C1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O3/c1-14(2)12-17(20(24)25-13-15-8-4-3-5-9-15)22-19(23)18(21)16-10-6-7-11-16/h3-5,8-9,14,16-18H,6-7,10-13,21H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
InChIKeyJPOATHMJPXGSES-ZWKOTPCHSA-N
MW346.47 g/mol
LogP2.78
Rot. Bonds8

About benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate (PubChem CID 10665277) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
PubChem CID10665277
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namebenzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](N)C1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O3/c1-14(2)12-17(20(24)25-13-15-8-4-3-5-9-15)22-19(23)18(21)16-10-6-7-11-16/h3-5,8-9,14,16-18H,6-7,10-13,21H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
InChIKeyJPOATHMJPXGSES-ZWKOTPCHSA-N
XLogP2.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate (CID 10665277) is benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](N)C1CCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate?
The InChIKey is JPOATHMJPXGSES-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14(2)12-17(20(24)25-13-15-8-4-3-5-9-15)22-19(23)18(21)16-10-6-7-11-16/h3-5,8-9,14,16-18H,6-7,10-13,21H2,1-2H3,(H,22,23)/t17-,18+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate has a molecular weight of 346.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10665277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).