(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid

C13H24N2O4 — CID 107840142

IUPAC(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
SMILESCC(C)C1CCCN(C(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9(2)10-4-3-6-15(7-5-10)13(19)14-8-11(16)12(17)18/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyUTDHYUKHDKCKNQ-DTIOYNMSSA-N
MW272.34 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid

(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid (PubChem CID 107840142) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
PubChem CID107840142
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
SMILESCC(C)C1CCCN(C(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9(2)10-4-3-6-15(7-5-10)13(19)14-8-11(16)12(17)18/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyUTDHYUKHDKCKNQ-DTIOYNMSSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166177
(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
CID 107839970
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 106110229
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
(2S)-3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 107838219
3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 66165088
4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
CID 82014265
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
CID 103159491
3-[(4-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66164892
(2S)-3-[(3-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 107839176
2-hydroxy-3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 66167975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid (CID 107840142) is (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid is CC(C)C1CCCN(C(=O)NC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is UTDHYUKHDKCKNQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)10-4-3-6-15(7-5-10)13(19)14-8-11(16)12(17)18/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 107840142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).