(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C23H27N9O4 — CID 101068711

IUPAC(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CNc1ncnc2c1ncn2CCCCNc1ncc[nH]1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C23H27N9O4/c33-21(34)17(31-23(35)36-13-16-6-2-1-3-7-16)12-27-19-18-20(29-14-28-19)32(15-30-18)11-5-4-8-24-22-25-9-10-26-22/h1-3,6-7,9-10,14-15,17H,4-5,8,11-13H2,(H,31,35)(H,33,34)(H2,24,25,26)(H,27,28,29)/t17-/m0/s1
InChIKeyUHGZNADISFUWAU-KRWDZBQOSA-N
MW493.53 g/mol
LogP2.23
Rot. Bonds13

About (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 101068711) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID101068711
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CNc1ncnc2c1ncn2CCCCNc1ncc[nH]1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C23H27N9O4/c33-21(34)17(31-23(35)36-13-16-6-2-1-3-7-16)12-27-19-18-20(29-14-28-19)32(15-30-18)11-5-4-8-24-22-25-9-10-26-22/h1-3,6-7,9-10,14-15,17H,4-5,8,11-13H2,(H,31,35)(H,33,34)(H2,24,25,26)(H,27,28,29)/t17-/m0/s1
InChIKeyUHGZNADISFUWAU-KRWDZBQOSA-N
XLogP2.23
TPSA171.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068704
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10577913
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid
CID 10533522
3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68897497
benzyl N-[1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 74944776
benzyl N-[1-hydrazinyl-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
CID 20850459
3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10300937
benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate
CID 58166059
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 101068711) is (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CNc1ncnc2c1ncn2CCCCNc1ncc[nH]1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is UHGZNADISFUWAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N9O4/c33-21(34)17(31-23(35)36-13-16-6-2-1-3-7-16)12-27-19-18-20(29-14-28-19)32(15-30-18)11-5-4-8-24-22-25-9-10-26-22/h1-3,6-7,9-10,14-15,17H,4-5,8,11-13H2,(H,31,35)(H,33,34)(H2,24,25,26)(H,27,28,29)/t17-/m0/s1.
What are the key properties of (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 493.53 g/mol, XLogP of 2.23, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 101068711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).