[4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate

C16H27N4O6P — CID 172539162

IUPAC[4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])Oc1ccc(NC(=O)CC[C@@H](N)C(N)=O)cc1
InChIInChI=1S/C16H27N4O6P/c1-20(2,3)10-11-25-27(23,24)26-13-6-4-12(5-7-13)19-15(21)9-8-14(17)16(18)22/h4-7,14H,8-11,17H2,1-3H3,(H3-,18,19,21,22,23,24)/t14-/m1/s1
InChIKeyDWLHPTXZSVPZKM-CQSZACIVSA-N
MW402.39 g/mol
LogP-0.21
Rot. Bonds11

About [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate

[4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 172539162) has the molecular formula C16H27N4O6P and a molecular weight of 402.39 g/mol. Its IUPAC name is [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID172539162
Molecular FormulaC16H27N4O6P
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name[4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])Oc1ccc(NC(=O)CC[C@@H](N)C(N)=O)cc1
InChIInChI=1S/C16H27N4O6P/c1-20(2,3)10-11-25-27(23,24)26-13-6-4-12(5-7-13)19-15(21)9-8-14(17)16(18)22/h4-7,14H,8-11,17H2,1-3H3,(H3-,18,19,21,22,23,24)/t14-/m1/s1
InChIKeyDWLHPTXZSVPZKM-CQSZACIVSA-N
XLogP-0.21
TPSA156.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102340984
(2S)-2-amino-N'-[4-(3-methylphenoxy)phenyl]pentanediamide
CID 24901626
2-amino-N'-[4-[4-(furan-3-yl)phenoxy]phenyl]pentanediamide
CID 74349720
2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
CID 168911388
5-amino-N-[4-(carbamoylamino)phenyl]hexanamide
CID 82848160
4-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]pentanamide
CID 120562385
2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
CID 17339142
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]butanamide;hydrochloride
CID 119733597
N'-(4-propan-2-yloxyphenyl)butanediamide
CID 94268902
N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yloxypropanamide
CID 86981512
N-[4-(2-chloroethoxy)phenyl]-3-(2-methylpropoxy)propanamide
CID 139895476
5-amino-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 82848288

Frequently Asked Questions

What is the IUPAC name of [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 172539162) is [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])Oc1ccc(NC(=O)CC[C@@H](N)C(N)=O)cc1.
What is the InChIKey of [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is DWLHPTXZSVPZKM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H27N4O6P/c1-20(2,3)10-11-25-27(23,24)26-13-6-4-12(5-7-13)19-15(21)9-8-14(17)16(18)22/h4-7,14H,8-11,17H2,1-3H3,(H3-,18,19,21,22,23,24)/t14-/m1/s1.
What are the key properties of [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
[4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 402.39 g/mol, XLogP of -0.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 172539162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).