benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate

C16H24N2O4 — CID 129012243

IUPACbenzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)CN)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-11(2)8-13(18-15(20)14(19)9-17)16(21)22-10-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10,17H2,1-2H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyGOLGHEXCYMWLQO-KBPBESRZSA-N
MW308.38 g/mol
LogP0.58
Rot. Bonds8

About benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 129012243) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
PubChem CID129012243
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namebenzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)CN)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-11(2)8-13(18-15(20)14(19)9-17)16(21)22-10-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10,17H2,1-2H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyGOLGHEXCYMWLQO-KBPBESRZSA-N
XLogP0.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate (CID 129012243) is benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](O)CN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The InChIKey is GOLGHEXCYMWLQO-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)8-13(18-15(20)14(19)9-17)16(21)22-10-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10,17H2,1-2H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 308.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 129012243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).