(3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid

C18H30N2O3 — CID 175043054

IUPAC(3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid
SMILESCCCCCc1ccnc(CC(O)(C(=O)O)[C@@H](N)CC(C)C)c1
InChIInChI=1S/C18H30N2O3/c1-4-5-6-7-14-8-9-20-15(11-14)12-18(23,17(21)22)16(19)10-13(2)3/h8-9,11,13,16,23H,4-7,10,12,19H2,1-3H3,(H,21,22)/t16-,18?/m0/s1
InChIKeyWPXBWPBAXRSSTR-ATNAJCNCSA-N
MW322.45 g/mol
LogP2.55
Rot. Bonds10

About (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid

(3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid (PubChem CID 175043054) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid
PubChem CID175043054
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid
SMILESCCCCCc1ccnc(CC(O)(C(=O)O)[C@@H](N)CC(C)C)c1
InChIInChI=1S/C18H30N2O3/c1-4-5-6-7-14-8-9-20-15(11-14)12-18(23,17(21)22)16(19)10-13(2)3/h8-9,11,13,16,23H,4-7,10,12,19H2,1-3H3,(H,21,22)/t16-,18?/m0/s1
InChIKeyWPXBWPBAXRSSTR-ATNAJCNCSA-N
XLogP2.55
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid with MolForge

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Related Compounds

3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid
CID 175043052
(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
CID 126737044
3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid
CID 139494086
(2R,3S)-3-amino-2-hydroxy-2-[[4-(3-methoxyphenoxy)-2-pyridinyl]methyl]-5-methylhexanoic acid
CID 118549754
(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid
CID 118549761
3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid
CID 146556982
(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(2-piperidin-1-ylethoxy)-2-pyridinyl]methyl]hexanoic acid
CID 118549763
(4-octyl-2-pyridinyl)methanol
CID 156538031
4-docosylpyridine-2-carboxylic acid
CID 174759337
(2R,3S)-3-amino-2,4-dihydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
CID 144968288
4-(2,2-dimethylpropyl)-2-pentylpyridine
CID 129191478
(2R,3S)-3-amino-2-[[2-(2-cyclopropylethyl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]methyl]-2-hydroxy-5-methylhexanoic acid
CID 118549468

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid?
The IUPAC name of (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid (CID 175043054) is (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid.
What is the SMILES notation for (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid?
The canonical SMILES for (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid is CCCCCc1ccnc(CC(O)(C(=O)O)[C@@H](N)CC(C)C)c1.
What is the InChIKey of (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid?
The InChIKey is WPXBWPBAXRSSTR-ATNAJCNCSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-4-5-6-7-14-8-9-20-15(11-14)12-18(23,17(21)22)16(19)10-13(2)3/h8-9,11,13,16,23H,4-7,10,12,19H2,1-3H3,(H,21,22)/t16-,18?/m0/s1.
What are the key properties of (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid?
(3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid has a molecular weight of 322.45 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid is sourced from PubChem (CID 175043054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).