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

C24H38N2O5 — CID 69347942

IUPACbenzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H38N2O5/c1-6-7-13-30-24(29)26-20(14-17(2)3)22(27)25-21(15-18(4)5)23(28)31-16-19-11-9-8-10-12-19/h8-12,17-18,20-21H,6-7,13-16H2,1-5H3,(H,25,27)(H,26,29)/t20-,21+/m1/s1
InChIKeyNFNFOMWMLORBON-RTWAWAEBSA-N
MW434.58 g/mol
LogP4.20
Rot. Bonds13

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

benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 69347942) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID69347942
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Namebenzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H38N2O5/c1-6-7-13-30-24(29)26-20(14-17(2)3)22(27)25-21(15-18(4)5)23(28)31-16-19-11-9-8-10-12-19/h8-12,17-18,20-21H,6-7,13-16H2,1-5H3,(H,25,27)(H,26,29)/t20-,21+/m1/s1
InChIKeyNFNFOMWMLORBON-RTWAWAEBSA-N
XLogP4.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate
CID 146175373
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11754711
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 59906409
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate (CID 69347942) is benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate is CCCCOC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is NFNFOMWMLORBON-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-6-7-13-30-24(29)26-20(14-17(2)3)22(27)25-21(15-18(4)5)23(28)31-16-19-11-9-8-10-12-19/h8-12,17-18,20-21H,6-7,13-16H2,1-5H3,(H,25,27)(H,26,29)/t20-,21+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 434.58 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 69347942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).