(2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid

C17H33NO5 — CID 14083148

IUPAC(2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H33NO5/c1-10(2)8-13(18-16(22)23-17(5,6)7)14(19)9-12(11(3)4)15(20)21/h10-14,19H,8-9H2,1-7H3,(H,18,22)(H,20,21)/t12-,13-,14-/m0/s1
InChIKeyQITGDTSFWCYBEE-IHRRRGAJSA-N
MW331.45 g/mol
LogP3.03
Rot. Bonds8

About (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid

(2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid (PubChem CID 14083148) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid.

Molecular Properties

Compound Name(2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid
PubChem CID14083148
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name(2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H33NO5/c1-10(2)8-13(18-16(22)23-17(5,6)7)14(19)9-12(11(3)4)15(20)21/h10-14,19H,8-9H2,1-7H3,(H,18,22)(H,20,21)/t12-,13-,14-/m0/s1
InChIKeyQITGDTSFWCYBEE-IHRRRGAJSA-N
XLogP3.03
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid?
The IUPAC name of (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid (CID 14083148) is (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid.
What is the SMILES notation for (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid?
The canonical SMILES for (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid?
The InChIKey is QITGDTSFWCYBEE-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H33NO5/c1-10(2)8-13(18-16(22)23-17(5,6)7)14(19)9-12(11(3)4)15(20)21/h10-14,19H,8-9H2,1-7H3,(H,18,22)(H,20,21)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid?
(2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid has a molecular weight of 331.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-hydroxy-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-yloctanoic acid is sourced from PubChem (CID 14083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).