(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid

C29H57N3O4 — CID 171116714

IUPAC(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C29H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(33)32-26(28(34)35)23-22-25-31-29(30)36/h26H,2-25H2,1H3,(H,32,33)(H,34,35)(H3,30,31,36)/t26-/m0/s1
InChIKeyMEJOTAUUSSCFFD-SANMLTNESA-N
MW511.79 g/mol
LogP7.22
Rot. Bonds27

About (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid

(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid (PubChem CID 171116714) has the molecular formula C29H57N3O4 and a molecular weight of 511.79 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
PubChem CID171116714
Molecular FormulaC29H57N3O4
Molecular Weight511.79 g/mol
Exact Mass511.43
IUPAC Name(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C29H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(33)32-26(28(34)35)23-22-25-31-29(30)36/h26H,2-25H2,1H3,(H,32,33)(H,34,35)(H3,30,31,36)/t26-/m0/s1
InChIKeyMEJOTAUUSSCFFD-SANMLTNESA-N
XLogP7.22
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid
CID 139318625
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid (CID 171116714) is (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid?
The InChIKey is MEJOTAUUSSCFFD-SANMLTNESA-N. The full InChI is InChI=1S/C29H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(33)32-26(28(34)35)23-22-25-31-29(30)36/h26H,2-25H2,1H3,(H,32,33)(H,34,35)(H3,30,31,36)/t26-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid?
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid has a molecular weight of 511.79 g/mol, XLogP of 7.22, 27 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid is sourced from PubChem (CID 171116714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).