(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid

C18H31N5O4 — CID 59099475

IUPAC(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2C)CC1)C(=O)O
InChIInChI=1S/C18H31N5O4/c1-13(17(26)27)12-21-16(25)14-5-9-23(10-6-14)15(24)4-3-7-19-18-20-8-11-22(18)2/h13-14H,3-12H2,1-2H3,(H,19,20)(H,21,25)(H,26,27)/t13-/m0/s1
InChIKeyKBIVPFBKKLHBPQ-ZDUSSCGKSA-N
MW381.48 g/mol
LogP-0.27
Rot. Bonds8

About (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 59099475) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID59099475
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Name(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2C)CC1)C(=O)O
InChIInChI=1S/C18H31N5O4/c1-13(17(26)27)12-21-16(25)14-5-9-23(10-6-14)15(24)4-3-7-19-18-20-8-11-22(18)2/h13-14H,3-12H2,1-2H3,(H,19,20)(H,21,25)(H,26,27)/t13-/m0/s1
InChIKeyKBIVPFBKKLHBPQ-ZDUSSCGKSA-N
XLogP-0.27
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 59099505
(3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 59099517
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 59099518
3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 59881669
3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 70882718
4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane
CID 91485160
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carboxamide
CID 141029353
3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 142054475
4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane
CID 161849642
2-[[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]methyl]pentanoic acid;ethane;heptan-2-one
CID 166471572
3-[[1-(Dimethylcarbamoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 43170631
3-[Methyl-[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]propanoic acid
CID 61439680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 59099475) is (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid is C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is KBIVPFBKKLHBPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-13(17(26)27)12-21-16(25)14-5-9-23(10-6-14)15(24)4-3-7-19-18-20-8-11-22(18)2/h13-14H,3-12H2,1-2H3,(H,19,20)(H,21,25)(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid?
(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 381.48 g/mol, XLogP of -0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59099475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).