(3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol

C25H52N2O6 — CID 18603709

IUPAC(3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol
SMILESCC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OCC(CO)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O5.C9H20O/c1-15(2,3)14(16(4,5)6)23-9-10(8-19)18-13(22)11(17)7-12(20)21;1-8(2,3)7(10)9(4,5)6/h10-11,14,19H,7-9,17H2,1-6H3,(H,18,22)(H,20,21);7,10H,1-6H3/t10?,11-;/m0./s1
InChIKeyXMDXGJQJFCOISW-GQNCZFCYSA-N
MW476.70 g/mol
LogP3.18
Rot. Bonds8

About (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol

(3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol (PubChem CID 18603709) has the molecular formula C25H52N2O6 and a molecular weight of 476.70 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol
PubChem CID18603709
Molecular FormulaC25H52N2O6
Molecular Weight476.70 g/mol
Exact Mass476.38
IUPAC Name(3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol
SMILESCC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OCC(CO)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O5.C9H20O/c1-15(2,3)14(16(4,5)6)23-9-10(8-19)18-13(22)11(17)7-12(20)21;1-8(2,3)7(10)9(4,5)6/h10-11,14,19H,7-9,17H2,1-6H3,(H,18,22)(H,20,21);7,10H,1-6H3/t10?,11-;/m0./s1
InChIKeyXMDXGJQJFCOISW-GQNCZFCYSA-N
XLogP3.18
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol with MolForge

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Related Compounds

(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid
CID 22791850
(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol
CID 18603718
3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid
CID 18603717
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-3,3-dimethylbutanamide
CID 106188319
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)butanamide
CID 106188743
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(3S)-3-amino-4-(2,3-dihydroxypropoxy)-4-oxobutanoic acid
CID 54121468
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
3-amino-4-[[3-methyl-1-(2-methylpropanoyloxy)butan-2-yl]amino]-4-oxobutanoic acid
CID 54505113
4-[(1-acetyloxy-3-methylbutan-2-yl)amino]-3-amino-4-oxobutanoic acid
CID 75018302
2-amino-N-(1,3-dihydroxypropan-2-yl)butanamide
CID 65314270

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol?
The IUPAC name of (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol (CID 18603709) is (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol.
What is the SMILES notation for (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol?
The canonical SMILES for (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol is CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OCC(CO)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)C.
What is the InChIKey of (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol?
The InChIKey is XMDXGJQJFCOISW-GQNCZFCYSA-N. The full InChI is InChI=1S/C16H32N2O5.C9H20O/c1-15(2,3)14(16(4,5)6)23-9-10(8-19)18-13(22)11(17)7-12(20)21;1-8(2,3)7(10)9(4,5)6/h10-11,14,19H,7-9,17H2,1-6H3,(H,18,22)(H,20,21);7,10H,1-6H3/t10?,11-;/m0./s1.
What are the key properties of (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol?
(3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol has a molecular weight of 476.70 g/mol, XLogP of 3.18, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol is sourced from PubChem (CID 18603709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).