(3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide

C9H18N2O3 — CID 172574757

IUPAC(3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide
SMILESCC(=O)NC[C@@H](O)CC(=O)NC(C)C
InChIInChI=1S/C9H18N2O3/c1-6(2)11-9(14)4-8(13)5-10-7(3)12/h6,8,13H,4-5H2,1-3H3,(H,10,12)(H,11,14)/t8-/m0/s1
InChIKeyVUYAYCNVOUTEOS-QMMMGPOBSA-N
MW202.25 g/mol
LogP-0.60
Rot. Bonds5

About (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide

(3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide (PubChem CID 172574757) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide
PubChem CID172574757
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide
SMILESCC(=O)NC[C@@H](O)CC(=O)NC(C)C
InChIInChI=1S/C9H18N2O3/c1-6(2)11-9(14)4-8(13)5-10-7(3)12/h6,8,13H,4-5H2,1-3H3,(H,10,12)(H,11,14)/t8-/m0/s1
InChIKeyVUYAYCNVOUTEOS-QMMMGPOBSA-N
XLogP-0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide?
The IUPAC name of (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide (CID 172574757) is (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide.
What is the SMILES notation for (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide?
The canonical SMILES for (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide is CC(=O)NC[C@@H](O)CC(=O)NC(C)C.
What is the InChIKey of (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide?
The InChIKey is VUYAYCNVOUTEOS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(2)11-9(14)4-8(13)5-10-7(3)12/h6,8,13H,4-5H2,1-3H3,(H,10,12)(H,11,14)/t8-/m0/s1.
What are the key properties of (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide?
(3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide has a molecular weight of 202.25 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetamido-3-hydroxy-N-propan-2-ylbutanamide is sourced from PubChem (CID 172574757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).