4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C25H41NO7 — CID 121455456

IUPAC4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)CO[C@H]([C@H](COCCC(NC(=O)OC(C)(C)C)C(=O)O)Cc1ccccc1)[C@H](C)O
InChIInChI=1S/C25H41NO7/c1-17(2)15-32-22(18(3)27)20(14-19-10-8-7-9-11-19)16-31-13-12-21(23(28)29)26-24(30)33-25(4,5)6/h7-11,17-18,20-22,27H,12-16H2,1-6H3,(H,26,30)(H,28,29)/t18-,20-,21?,22-/m0/s1
InChIKeySOXNRNGTRWWCQU-SQJOQTRISA-N
MW467.60 g/mol
LogP3.65
Rot. Bonds14

About 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 121455456) has the molecular formula C25H41NO7 and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID121455456
Molecular FormulaC25H41NO7
Molecular Weight467.60 g/mol
Exact Mass467.29
IUPAC Name4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)CO[C@H]([C@H](COCCC(NC(=O)OC(C)(C)C)C(=O)O)Cc1ccccc1)[C@H](C)O
InChIInChI=1S/C25H41NO7/c1-17(2)15-32-22(18(3)27)20(14-19-10-8-7-9-11-19)16-31-13-12-21(23(28)29)26-24(30)33-25(4,5)6/h7-11,17-18,20-22,27H,12-16H2,1-6H3,(H,26,30)(H,28,29)/t18-,20-,21?,22-/m0/s1
InChIKeySOXNRNGTRWWCQU-SQJOQTRISA-N
XLogP3.65
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 160813720
methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135312773
[(2S,3R,4S)-4-benzyl-3-(2-methylpropoxy)-5-tri(propan-2-yl)silyloxypentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 59037444
benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157326980
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123258020
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 121455456) is 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)CO[C@H]([C@H](COCCC(NC(=O)OC(C)(C)C)C(=O)O)Cc1ccccc1)[C@H](C)O.
What is the InChIKey of 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is SOXNRNGTRWWCQU-SQJOQTRISA-N. The full InChI is InChI=1S/C25H41NO7/c1-17(2)15-32-22(18(3)27)20(14-19-10-8-7-9-11-19)16-31-13-12-21(23(28)29)26-24(30)33-25(4,5)6/h7-11,17-18,20-22,27H,12-16H2,1-6H3,(H,26,30)(H,28,29)/t18-,20-,21?,22-/m0/s1.
What are the key properties of 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 467.60 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 121455456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).