(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid

C19H36N2O4 — CID 54361366

IUPAC(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid
SMILESCCC(C)(C)C(OCC1(NC(=O)[C@@H](N)CC(=O)O)CC1)C(C)(C)CC
InChIInChI=1S/C19H36N2O4/c1-7-17(3,4)16(18(5,6)8-2)25-12-19(9-10-19)21-15(24)13(20)11-14(22)23/h13,16H,7-12,20H2,1-6H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyUMTAXNKFIGZYCO-ZDUSSCGKSA-N
MW356.51 g/mol
LogP2.69
Rot. Bonds11

About (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid (PubChem CID 54361366) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid
PubChem CID54361366
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Name(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid
SMILESCCC(C)(C)C(OCC1(NC(=O)[C@@H](N)CC(=O)O)CC1)C(C)(C)CC
InChIInChI=1S/C19H36N2O4/c1-7-17(3,4)16(18(5,6)8-2)25-12-19(9-10-19)21-15(24)13(20)11-14(22)23/h13,16H,7-12,20H2,1-6H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyUMTAXNKFIGZYCO-ZDUSSCGKSA-N
XLogP2.69
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 18605568
(3S)-3-amino-4-[[1-(dicyclopropylmethoxymethyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 18605572
(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid
CID 18603717
3-amino-4,4-dimethylhexanoic acid
CID 131229522
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
3-amino-4-(ethoxyamino)-4-oxobutanoic acid
CID 64974788
2-[1-[[(2S)-2-aminobutanoyl]amino]cyclobutyl]acetic acid
CID 79845445
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
2-[1-(2-aminobutanoylamino)cyclohexyl]acetic acid
CID 64684113
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]butanamide
CID 106298521
3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride
CID 138991140
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid (CID 54361366) is (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid is CCC(C)(C)C(OCC1(NC(=O)[C@@H](N)CC(=O)O)CC1)C(C)(C)CC.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid?
The InChIKey is UMTAXNKFIGZYCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-7-17(3,4)16(18(5,6)8-2)25-12-19(9-10-19)21-15(24)13(20)11-14(22)23/h13,16H,7-12,20H2,1-6H3,(H,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid has a molecular weight of 356.51 g/mol, XLogP of 2.69, 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-yloxymethyl)cyclopropyl]amino]butanoic acid is sourced from PubChem (CID 54361366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).