(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid

C16H32N2O5 — CID 87404801

IUPAC(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](N)[C@H](CC(=O)O)OC(=O)C[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H32N2O5/c1-9(2)5-11(17)13(19)7-16(22)23-14(8-15(20)21)12(18)6-10(3)4/h9-14,19H,5-8,17-18H2,1-4H3,(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyTUDWJLXPGFNIIH-XUXIUFHCSA-N
MW332.44 g/mol
LogP0.87
Rot. Bonds11

About (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid

(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid (PubChem CID 87404801) has the molecular formula C16H32N2O5 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
PubChem CID87404801
Molecular FormulaC16H32N2O5
Molecular Weight332.44 g/mol
Exact Mass332.23
IUPAC Name(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](N)[C@H](CC(=O)O)OC(=O)C[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H32N2O5/c1-9(2)5-11(17)13(19)7-16(22)23-14(8-15(20)21)12(18)6-10(3)4/h9-14,19H,5-8,17-18H2,1-4H3,(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyTUDWJLXPGFNIIH-XUXIUFHCSA-N
XLogP0.87
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid with MolForge

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Related Compounds

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid
CID 88705166
(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
CID 67211646
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate
CID 87203953
4-amino-6-methylheptan-3-ol;carbonic acid
CID 88724279
5-amino-2,7-dimethyloctan-4-ol
CID 54358847
(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one
CID 18610389
ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
CID 101169016
3-amino-4,5,7-trimethyloctanoic acid
CID 11435610
3-amino-5-methylhexane-1,2-diol
CID 85255378
(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid
CID 125427142
(3R,5S,6S)-5-amino-3,6-dimethyloctanoic acid
CID 125427143

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid (CID 87404801) is (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid is CC(C)C[C@H](N)[C@H](CC(=O)O)OC(=O)C[C@H](O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid?
The InChIKey is TUDWJLXPGFNIIH-XUXIUFHCSA-N. The full InChI is InChI=1S/C16H32N2O5/c1-9(2)5-11(17)13(19)7-16(22)23-14(8-15(20)21)12(18)6-10(3)4/h9-14,19H,5-8,17-18H2,1-4H3,(H,20,21)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid?
(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid has a molecular weight of 332.44 g/mol, XLogP of 0.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid is sourced from PubChem (CID 87404801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).