2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid

C20H40N2O4S — CID 146614119

IUPAC2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid
SMILESCCCCCCCC(CCCCCCC)S(=O)C[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C20H40N2O4S/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)27(26)16-18(21)20(25)22-15-19(23)24/h17-18H,3-16,21H2,1-2H3,(H,22,25)(H,23,24)/t18-,27?/m0/s1
InChIKeyVLQGDTQVDIGGQX-HSYKDVHTSA-N
MW404.62 g/mol
LogP3.35
Rot. Bonds18

About 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid

2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid (PubChem CID 146614119) has the molecular formula C20H40N2O4S and a molecular weight of 404.62 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid
PubChem CID146614119
Molecular FormulaC20H40N2O4S
Molecular Weight404.62 g/mol
Exact Mass404.27
IUPAC Name2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid
SMILESCCCCCCCC(CCCCCCC)S(=O)C[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C20H40N2O4S/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)27(26)16-18(21)20(25)22-15-19(23)24/h17-18H,3-16,21H2,1-2H3,(H,22,25)(H,23,24)/t18-,27?/m0/s1
InChIKeyVLQGDTQVDIGGQX-HSYKDVHTSA-N
XLogP3.35
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide
CID 87411452
2-amino-N-hexylhexanamide
CID 60852762
magnesium;2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid;hydride
CID 174953341
2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid
CID 10251523
2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid
CID 163282073
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2-amino-N-butylhexanamide;hydrochloride
CID 86592163
2-amino-N-methyltetradecanamide
CID 88912425
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid (CID 146614119) is 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid is CCCCCCCC(CCCCCCC)S(=O)C[C@H](N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid?
The InChIKey is VLQGDTQVDIGGQX-HSYKDVHTSA-N. The full InChI is InChI=1S/C20H40N2O4S/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)27(26)16-18(21)20(25)22-15-19(23)24/h17-18H,3-16,21H2,1-2H3,(H,22,25)(H,23,24)/t18-,27?/m0/s1.
What are the key properties of 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid?
2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid has a molecular weight of 404.62 g/mol, XLogP of 3.35, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid is sourced from PubChem (CID 146614119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).