(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C14H26N4O5S — CID 145454325

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C14H26N4O5S/c1-7(2)11(18-12(20)8(15)6-10(16)19)13(21)17-9(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H2,16,19)(H,17,21)(H,18,20)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeySYZWMVSXBZCOBZ-QXEWZRGKSA-N
MW362.45 g/mol
LogP-1.35
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145454325) has the molecular formula C14H26N4O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145454325
Molecular FormulaC14H26N4O5S
Molecular Weight362.45 g/mol
Exact Mass362.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C14H26N4O5S/c1-7(2)11(18-12(20)8(15)6-10(16)19)13(21)17-9(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H2,16,19)(H,17,21)(H,18,20)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeySYZWMVSXBZCOBZ-QXEWZRGKSA-N
XLogP-1.35
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 145454325) is (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SYZWMVSXBZCOBZ-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H26N4O5S/c1-7(2)11(18-12(20)8(15)6-10(16)19)13(21)17-9(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H2,16,19)(H,17,21)(H,18,20)(H,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 362.45 g/mol, XLogP of -1.35, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145454325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).