benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate

C16H24N2O3 — CID 16742166

IUPACbenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-14(17)15(19)18-12(3)16(20)21-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,17H2,1-3H3,(H,18,19)/t12-,14-/m0/s1
InChIKeyRFVHPRUCNKWTBS-JSGCOSHPSA-N
MW292.38 g/mol
LogP1.61
Rot. Bonds7

About benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate (PubChem CID 16742166) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
PubChem CID16742166
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-14(17)15(19)18-12(3)16(20)21-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,17H2,1-3H3,(H,18,19)/t12-,14-/m0/s1
InChIKeyRFVHPRUCNKWTBS-JSGCOSHPSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate (CID 16742166) is benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate is CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate?
The InChIKey is RFVHPRUCNKWTBS-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)9-14(17)15(19)18-12(3)16(20)21-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,17H2,1-3H3,(H,18,19)/t12-,14-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate has a molecular weight of 292.38 g/mol, XLogP of 1.61, 7 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-amino-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 16742166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).