4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid

C18H24N4O9 — CID 170072171

IUPAC4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C18H24N4O9/c23-12(19-7-1-3-16(27)28)9-11(18(31)20-8-2-4-17(29)30)21-13(24)10-22-14(25)5-6-15(22)26/h5-6,11H,1-4,7-10H2,(H,19,23)(H,20,31)(H,21,24)(H,27,28)(H,29,30)/t11-/m0/s1
InChIKeyNSVQBUFKTNZIDD-NSHDSACASA-N
MW440.41 g/mol
LogP-2.25
Rot. Bonds14

About 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid

4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid (PubChem CID 170072171) has the molecular formula C18H24N4O9 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
PubChem CID170072171
Molecular FormulaC18H24N4O9
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C18H24N4O9/c23-12(19-7-1-3-16(27)28)9-11(18(31)20-8-2-4-17(29)30)21-13(24)10-22-14(25)5-6-15(22)26/h5-6,11H,1-4,7-10H2,(H,19,23)(H,20,31)(H,21,24)(H,27,28)(H,29,30)/t11-/m0/s1
InChIKeyNSVQBUFKTNZIDD-NSHDSACASA-N
XLogP-2.25
TPSA199.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid (CID 170072171) is 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid is O=C(O)CCCNC(=O)C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is NSVQBUFKTNZIDD-NSHDSACASA-N. The full InChI is InChI=1S/C18H24N4O9/c23-12(19-7-1-3-16(27)28)9-11(18(31)20-8-2-4-17(29)30)21-13(24)10-22-14(25)5-6-15(22)26/h5-6,11H,1-4,7-10H2,(H,19,23)(H,20,31)(H,21,24)(H,27,28)(H,29,30)/t11-/m0/s1.
What are the key properties of 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 440.41 g/mol, XLogP of -2.25, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 170072171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).