(3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid

C15H28N2O5 — CID 88666410

IUPAC(3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C
InChIInChI=1S/C15H28N2O5/c1-8(2)6-11(12(19)7-13(20)21)17-15(22)14(9(3)4)16-10(5)18/h8-9,11-12,14,19H,6-7H2,1-5H3,(H,16,18)(H,17,22)(H,20,21)/t11-,12-,14-/m0/s1
InChIKeyUIBMQPVNVDCUNW-OBJOEFQTSA-N
MW316.40 g/mol
LogP0.51
Rot. Bonds9

About (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid

(3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 88666410) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid
PubChem CID88666410
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name(3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C
InChIInChI=1S/C15H28N2O5/c1-8(2)6-11(12(19)7-13(20)21)17-15(22)14(9(3)4)16-10(5)18/h8-9,11-12,14,19H,6-7H2,1-5H3,(H,16,18)(H,17,22)(H,20,21)/t11-,12-,14-/m0/s1
InChIKeyUIBMQPVNVDCUNW-OBJOEFQTSA-N
XLogP0.51
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid (CID 88666410) is (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is UIBMQPVNVDCUNW-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-8(2)6-11(12(19)7-13(20)21)17-15(22)14(9(3)4)16-10(5)18/h8-9,11-12,14,19H,6-7H2,1-5H3,(H,16,18)(H,17,22)(H,20,21)/t11-,12-,14-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
(3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 316.40 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 88666410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).