(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid

C18H36N2O4 — CID 18603717

IUPAC(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid
SMILESCCC(C)(C)C(OCC(C)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)CC
InChIInChI=1S/C18H36N2O4/c1-8-17(4,5)16(18(6,7)9-2)24-11-12(3)20-15(23)13(19)10-14(21)22/h12-13,16H,8-11,19H2,1-7H3,(H,20,23)(H,21,22)/t12?,13-/m0/s1
InChIKeyPPZFNCPGKUBEMC-ABLWVSNPSA-N
MW344.50 g/mol
LogP2.55
Rot. Bonds11

About (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid

(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid (PubChem CID 18603717) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid
PubChem CID18603717
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid
SMILESCCC(C)(C)C(OCC(C)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)CC
InChIInChI=1S/C18H36N2O4/c1-8-17(4,5)16(18(6,7)9-2)24-11-12(3)20-15(23)13(19)10-14(21)22/h12-13,16H,8-11,19H2,1-7H3,(H,20,23)(H,21,22)/t12?,13-/m0/s1
InChIKeyPPZFNCPGKUBEMC-ABLWVSNPSA-N
XLogP2.55
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid
CID 54361366
3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
CID 75018262
(3S)-3-amino-4-[1-(dicyclopropylmethoxy)propan-2-ylamino]-4-oxobutanoic acid
CID 18605566
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
(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
3-(2-aminobutanoylamino)butanoic acid
CID 61159852
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
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-amino-4,4-dimethylhexanoic acid
CID 131229522
(3S)-3-amino-4-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73347171

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid (CID 18603717) is (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid is CCC(C)(C)C(OCC(C)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)CC.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid?
The InChIKey is PPZFNCPGKUBEMC-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-8-17(4,5)16(18(6,7)9-2)24-11-12(3)20-15(23)13(19)10-14(21)22/h12-13,16H,8-11,19H2,1-7H3,(H,20,23)(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid?
(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid has a molecular weight of 344.50 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid is sourced from PubChem (CID 18603717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).