(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C15H28N2O4 — CID 64714779

IUPAC(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(CCN)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H28N2O4/c1-15(2,3)10(6-7-16)4-5-13(19)17-9-11(18)8-12(17)14(20)21/h10-12,18H,4-9,16H2,1-3H3,(H,20,21)/t10?,11-,12-/m0/s1
InChIKeyNSKIIKYBSAEMMD-RAMGSTBQSA-N
MW300.40 g/mol
LogP0.82
Rot. Bonds6

About (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714779) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714779
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(CCN)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H28N2O4/c1-15(2,3)10(6-7-16)4-5-13(19)17-9-11(18)8-12(17)14(20)21/h10-12,18H,4-9,16H2,1-3H3,(H,20,21)/t10?,11-,12-/m0/s1
InChIKeyNSKIIKYBSAEMMD-RAMGSTBQSA-N
XLogP0.82
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(4-amino-3-methoxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 103156006
(2S,4S)-1-[2-(2-aminoethoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79478912
(2R,4R)-1-(4-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81079737
(2R,4R)-1-[2-(2-aminoethoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79479127
1-[2-(2-aminoethoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79473431
(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778378
(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 61152101
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714779) is (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)C(CCN)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NSKIIKYBSAEMMD-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2,3)10(6-7-16)4-5-13(19)17-9-11(18)8-12(17)14(20)21/h10-12,18H,4-9,16H2,1-3H3,(H,20,21)/t10?,11-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).