benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate

C20H30N2O4 — CID 7409355

IUPACbenzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H30N2O4/c1-13(2)11-17(21-15(5)23)19(24)22-18(14(3)4)20(25)26-12-16-9-7-6-8-10-16/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,21,23)(H,22,24)/t17-,18-/m0/s1
InChIKeyKOUQBLNUNPBJEF-ROUUACIJSA-N
MW362.47 g/mol
LogP2.42
Rot. Bonds9

About benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate

benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 7409355) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID7409355
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namebenzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H30N2O4/c1-13(2)11-17(21-15(5)23)19(24)22-18(14(3)4)20(25)26-12-16-9-7-6-8-10-16/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,21,23)(H,22,24)/t17-,18-/m0/s1
InChIKeyKOUQBLNUNPBJEF-ROUUACIJSA-N
XLogP2.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 139802000
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 67825117
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 59706043
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 54314133
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59706068

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate (CID 7409355) is benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is KOUQBLNUNPBJEF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-13(2)11-17(21-15(5)23)19(24)22-18(14(3)4)20(25)26-12-16-9-7-6-8-10-16/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,21,23)(H,22,24)/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 362.47 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7409355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).