(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C26H47N3O7S — CID 88937937

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)37-19-21(25(34)28-18-23(31)32)29-22(30)17-16-20(27)26(35)36/h20-21H,2-19,27H2,1H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)/t20-,21-/m0/s1
InChIKeyIAVWZDLVUMIMCP-SFTDATJTSA-N
MW545.74 g/mol
LogP3.61
Rot. Bonds24

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88937937) has the molecular formula C26H47N3O7S and a molecular weight of 545.74 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID88937937
Molecular FormulaC26H47N3O7S
Molecular Weight545.74 g/mol
Exact Mass545.31
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)37-19-21(25(34)28-18-23(31)32)29-22(30)17-16-20(27)26(35)36/h20-21H,2-19,27H2,1H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)/t20-,21-/m0/s1
InChIKeyIAVWZDLVUMIMCP-SFTDATJTSA-N
XLogP3.61
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.74
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25258988
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150
2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54095061
2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 118334647
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
CID 172734642
CID 172734642
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71749314
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 146262804
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 90657421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 88937937) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IAVWZDLVUMIMCP-SFTDATJTSA-N. The full InChI is InChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(33)37-19-21(25(34)28-18-23(31)32)29-22(30)17-16-20(27)26(35)36/h20-21H,2-19,27H2,1H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 545.74 g/mol, XLogP of 3.61, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88937937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).