benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate

C23H29NO5 — CID 11825511

IUPACbenzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-16(2)13-19(23(28)29-15-18-11-7-4-8-12-18)24-22(27)21(26)20(25)14-17-9-5-3-6-10-17/h3-12,16,19-21,25-26H,13-15H2,1-2H3,(H,24,27)/t19-,20-,21-/m0/s1
InChIKeyGAHAKROKGOZZGD-ACRUOGEOSA-N
MW399.49 g/mol
LogP2.23
Rot. Bonds10

About benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate (PubChem CID 11825511) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
PubChem CID11825511
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namebenzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-16(2)13-19(23(28)29-15-18-11-7-4-8-12-18)24-22(27)21(26)20(25)14-17-9-5-3-6-10-17/h3-12,16,19-21,25-26H,13-15H2,1-2H3,(H,24,27)/t19-,20-,21-/m0/s1
InChIKeyGAHAKROKGOZZGD-ACRUOGEOSA-N
XLogP2.23
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.23
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,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate (CID 11825511) is benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is GAHAKROKGOZZGD-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H29NO5/c1-16(2)13-19(23(28)29-15-18-11-7-4-8-12-18)24-22(27)21(26)20(25)14-17-9-5-3-6-10-17/h3-12,16,19-21,25-26H,13-15H2,1-2H3,(H,24,27)/t19-,20-,21-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 399.49 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S,3S)-2,3-dihydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11825511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).