(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid

C18H31N5O6 — CID 11640228

IUPAC(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)CC1
InChIInChI=1S/C18H31N5O6/c1-11(24)21-13(4-2-3-7-19)18(29)23-8-5-12(6-9-23)17(28)22-14(16(20)27)10-15(25)26/h12-14H,2-10,19H2,1H3,(H2,20,27)(H,21,24)(H,22,28)(H,25,26)/t13-,14-/m0/s1
InChIKeyZNFYLSRPJHPKKS-KBPBESRZSA-N
MW413.48 g/mol
LogP-1.70
Rot. Bonds11

About (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 11640228) has the molecular formula C18H31N5O6 and a molecular weight of 413.48 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
PubChem CID11640228
Molecular FormulaC18H31N5O6
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)CC1
InChIInChI=1S/C18H31N5O6/c1-11(24)21-13(4-2-3-7-19)18(29)23-8-5-12(6-9-23)17(28)22-14(16(20)27)10-15(25)26/h12-14H,2-10,19H2,1H3,(H2,20,27)(H,21,24)(H,22,28)(H,25,26)/t13-,14-/m0/s1
InChIKeyZNFYLSRPJHPKKS-KBPBESRZSA-N
XLogP-1.70
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid (CID 11640228) is (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)CC1.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is ZNFYLSRPJHPKKS-KBPBESRZSA-N. The full InChI is InChI=1S/C18H31N5O6/c1-11(24)21-13(4-2-3-7-19)18(29)23-8-5-12(6-9-23)17(28)22-14(16(20)27)10-15(25)26/h12-14H,2-10,19H2,1H3,(H2,20,27)(H,21,24)(H,22,28)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 413.48 g/mol, XLogP of -1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 11640228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).