1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate

C16H28N2O6 — CID 57206271

IUPAC1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
SMILESCOC(=O)C[C@H](N)C(=O)OC(=O)[C@@H](N)COC1(C(C)C)CCCC1
InChIInChI=1S/C16H28N2O6/c1-10(2)16(6-4-5-7-16)23-9-12(18)15(21)24-14(20)11(17)8-13(19)22-3/h10-12H,4-9,17-18H2,1-3H3/t11-,12-/m0/s1
InChIKeyHJBACUGPUDZNKQ-RYUDHWBXSA-N
MW344.41 g/mol
LogP0.26
Rot. Bonds8

About 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate

1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate (PubChem CID 57206271) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
PubChem CID57206271
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
SMILESCOC(=O)C[C@H](N)C(=O)OC(=O)[C@@H](N)COC1(C(C)C)CCCC1
InChIInChI=1S/C16H28N2O6/c1-10(2)16(6-4-5-7-16)23-9-12(18)15(21)24-14(20)11(17)8-13(19)22-3/h10-12H,4-9,17-18H2,1-3H3/t11-,12-/m0/s1
InChIKeyHJBACUGPUDZNKQ-RYUDHWBXSA-N
XLogP0.26
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1-propan-2-ylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605506
dimethyl (2R)-2-aminobutanedioate
CID 6994535
1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate
CID 57111089
1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
CID 56997215
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
CID 59945611
CID 59945611
methyl 2-amino-3-[[1-(2-methylpropyl)cyclopentyl]methylamino]propanoate
CID 114281374
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 113311705
3-amino-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]butanamide
CID 119820393
methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122312

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The IUPAC name of 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate (CID 57206271) is 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate.
What is the SMILES notation for 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The canonical SMILES for 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate is COC(=O)C[C@H](N)C(=O)OC(=O)[C@@H](N)COC1(C(C)C)CCCC1.
What is the InChIKey of 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
The InChIKey is HJBACUGPUDZNKQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-10(2)16(6-4-5-7-16)23-9-12(18)15(21)24-14(20)11(17)8-13(19)22-3/h10-12H,4-9,17-18H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate?
1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate has a molecular weight of 344.41 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-amino-3-(1-propan-2-ylcyclopentyl)oxypropanoyl] 4-O-methyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 57206271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).