(2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid

C23H29NO5 — CID 15714177

IUPAC(2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H29NO5/c1-23(2,3)29-22(28)24(15-18-12-8-5-9-13-18)16-20(25)19(21(26)27)14-17-10-6-4-7-11-17/h4-13,19-20,25H,14-16H2,1-3H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyZIGZGADPSREPEO-VQTJNVASSA-N
MW399.49 g/mol
LogP3.73
Rot. Bonds8

About (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid

(2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 15714177) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid
PubChem CID15714177
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H29NO5/c1-23(2,3)29-22(28)24(15-18-12-8-5-9-13-18)16-20(25)19(21(26)27)14-17-10-6-4-7-11-17/h4-13,19-20,25H,14-16H2,1-3H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyZIGZGADPSREPEO-VQTJNVASSA-N
XLogP3.73
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid (CID 15714177) is (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid is CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ZIGZGADPSREPEO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H29NO5/c1-23(2,3)29-22(28)24(15-18-12-8-5-9-13-18)16-20(25)19(21(26)27)14-17-10-6-4-7-11-17/h4-13,19-20,25H,14-16H2,1-3H3,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid?
(2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 399.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 15714177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).