(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

C16H29N3O6 — CID 15000922

IUPAC(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(C)[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C16H29N3O6/c1-8(2)12(14(21)19-13(9(3)4)16(24)25)18-11(20)7-5-6-10(17)15(22)23/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t10-,12-,13+/m0/s1
InChIKeyNRUOXRHOZFQCFX-WCFLWFBJSA-N
MW359.42 g/mol
LogP-0.07
Rot. Bonds11

About (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 15000922) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
PubChem CID15000922
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(C)[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C16H29N3O6/c1-8(2)12(14(21)19-13(9(3)4)16(24)25)18-11(20)7-5-6-10(17)15(22)23/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t10-,12-,13+/m0/s1
InChIKeyNRUOXRHOZFQCFX-WCFLWFBJSA-N
XLogP-0.07
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 15000924
2-amino-6-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 72742796
(2R)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 129360371
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid
CID 76763953
(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
CID 10450707
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25099093
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 57329387
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
CID 140776126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid (CID 15000922) is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is CC(C)[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is NRUOXRHOZFQCFX-WCFLWFBJSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-8(2)12(14(21)19-13(9(3)4)16(24)25)18-11(20)7-5-6-10(17)15(22)23/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t10-,12-,13+/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid?
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 359.42 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 15000922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).