(2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide

C13H29N3OS — CID 14186625

IUPAC(2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NCC(S)[C@@H](N)CC(C)C)C(N)=O
InChIInChI=1S/C13H29N3OS/c1-8(2)5-10(14)12(18)7-16-11(13(15)17)6-9(3)4/h8-12,16,18H,5-7,14H2,1-4H3,(H2,15,17)/t10-,11-,12?/m0/s1
InChIKeyHPJMFOLAHUHQTQ-NDQFZYFBSA-N
MW275.46 g/mol
LogP1.15
Rot. Bonds9

About (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide

(2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide (PubChem CID 14186625) has the molecular formula C13H29N3OS and a molecular weight of 275.46 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide
PubChem CID14186625
Molecular FormulaC13H29N3OS
Molecular Weight275.46 g/mol
Exact Mass275.20
IUPAC Name(2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NCC(S)[C@@H](N)CC(C)C)C(N)=O
InChIInChI=1S/C13H29N3OS/c1-8(2)5-10(14)12(18)7-16-11(13(15)17)6-9(3)4/h8-12,16,18H,5-7,14H2,1-4H3,(H2,15,17)/t10-,11-,12?/m0/s1
InChIKeyHPJMFOLAHUHQTQ-NDQFZYFBSA-N
XLogP1.15
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide (CID 14186625) is (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide is CC(C)C[C@H](NCC(S)[C@@H](N)CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide?
The InChIKey is HPJMFOLAHUHQTQ-NDQFZYFBSA-N. The full InChI is InChI=1S/C13H29N3OS/c1-8(2)5-10(14)12(18)7-16-11(13(15)17)6-9(3)4/h8-12,16,18H,5-7,14H2,1-4H3,(H2,15,17)/t10-,11-,12?/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide?
(2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide has a molecular weight of 275.46 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-amino-5-methyl-2-sulfanylhexyl]amino]-4-methylpentanamide is sourced from PubChem (CID 14186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).