4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C17H30N2O6 — CID 88774221

IUPAC4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C17H30N2O6/c1-6-10(3)14(18-12(20)8-9-13(21)22)16(23)19-15(11(4)7-2)17(24)25-5/h10-11,14-15H,6-9H2,1-5H3,(H,18,20)(H,19,23)(H,21,22)/t10-,11-,14-,15-/m0/s1
InChIKeyZZFWLHBIHTZLQK-GVARAGBVSA-N
MW358.44 g/mol
LogP1.09
Rot. Bonds11

About 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 88774221) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID88774221
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C17H30N2O6/c1-6-10(3)14(18-12(20)8-9-13(21)22)16(23)19-15(11(4)7-2)17(24)25-5/h10-11,14-15H,6-9H2,1-5H3,(H,18,20)(H,19,23)(H,21,22)/t10-,11-,14-,15-/m0/s1
InChIKeyZZFWLHBIHTZLQK-GVARAGBVSA-N
XLogP1.09
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 88774221) is 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC.
What is the InChIKey of 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZZFWLHBIHTZLQK-GVARAGBVSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-6-10(3)14(18-12(20)8-9-13(21)22)16(23)19-15(11(4)7-2)17(24)25-5/h10-11,14-15H,6-9H2,1-5H3,(H,18,20)(H,19,23)(H,21,22)/t10-,11-,14-,15-/m0/s1.
What are the key properties of 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 358.44 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88774221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).