5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid

C19H33N3O7 — CID 88647899

IUPAC5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid
SMILESCCCCCCC(=O)N[C@H](CCC(=O)NCC(=O)C(CCCN)C(=O)O)C(=O)O
InChIInChI=1S/C19H33N3O7/c1-2-3-4-5-8-17(25)22-14(19(28)29)9-10-16(24)21-12-15(23)13(18(26)27)7-6-11-20/h13-14H,2-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)(H,28,29)/t13?,14-/m1/s1
InChIKeyWCKGTJCWTFSGNY-ARLHGKGLSA-N
MW415.49 g/mol
LogP0.43
Rot. Bonds17

About 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid

5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid (PubChem CID 88647899) has the molecular formula C19H33N3O7 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid
PubChem CID88647899
Molecular FormulaC19H33N3O7
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC Name5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid
SMILESCCCCCCC(=O)N[C@H](CCC(=O)NCC(=O)C(CCCN)C(=O)O)C(=O)O
InChIInChI=1S/C19H33N3O7/c1-2-3-4-5-8-17(25)22-14(19(28)29)9-10-16(24)21-12-15(23)13(18(26)27)7-6-11-20/h13-14H,2-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)(H,28,29)/t13?,14-/m1/s1
InChIKeyWCKGTJCWTFSGNY-ARLHGKGLSA-N
XLogP0.43
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
2-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid?
The IUPAC name of 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid (CID 88647899) is 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid.
What is the SMILES notation for 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid?
The canonical SMILES for 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid is CCCCCCC(=O)N[C@H](CCC(=O)NCC(=O)C(CCCN)C(=O)O)C(=O)O.
What is the InChIKey of 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid?
The InChIKey is WCKGTJCWTFSGNY-ARLHGKGLSA-N. The full InChI is InChI=1S/C19H33N3O7/c1-2-3-4-5-8-17(25)22-14(19(28)29)9-10-16(24)21-12-15(23)13(18(26)27)7-6-11-20/h13-14H,2-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)(H,28,29)/t13?,14-/m1/s1.
What are the key properties of 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid?
5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid has a molecular weight of 415.49 g/mol, XLogP of 0.43, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]acetyl]pentanoic acid is sourced from PubChem (CID 88647899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).