(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

C14H26N4O5S — CID 145454215

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

About (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 145454215) 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]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID145454215
Molecular FormulaC14H26N4O5S
Molecular Weight362.45 g/mol
Exact Mass362.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H26N4O5S/c1-7(2)11(14(22)23)18-13(21)9(4-5-24-3)17-12(20)8(15)6-10(16)19/h7-9,11H,4-6,15H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyPBFXCUOEGVJTMV-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]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 145454215) is (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is PBFXCUOEGVJTMV-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H26N4O5S/c1-7(2)11(14(22)23)18-13(21)9(4-5-24-3)17-12(20)8(15)6-10(16)19/h7-9,11H,4-6,15H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21)(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]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic 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]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145454215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).