(2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid

C23H25N5O8 — CID 57060560

IUPAC(2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid
SMILESC#CCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNC(=O)NCc2cccnc2)cc1O)C(=O)O
InChIInChI=1S/C23H25N5O8/c1-2-9-36-23(34)28-18(21(31)32)14-26-20(30)17-6-5-16(11-19(17)29)35-10-8-25-22(33)27-13-15-4-3-7-24-12-15/h1,3-7,11-12,18,29H,8-10,13-14H2,(H,26,30)(H,28,34)(H,31,32)(H2,25,27,33)/t18-/m0/s1
InChIKeyJOJICLVENIEHBS-SFHVURJKSA-N
MW499.48 g/mol
LogP0.21
Rot. Bonds12

About (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid

(2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid (PubChem CID 57060560) has the molecular formula C23H25N5O8 and a molecular weight of 499.48 g/mol. Its IUPAC name is (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid
PubChem CID57060560
Molecular FormulaC23H25N5O8
Molecular Weight499.48 g/mol
Exact Mass499.17
IUPAC Name(2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid
SMILESC#CCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNC(=O)NCc2cccnc2)cc1O)C(=O)O
InChIInChI=1S/C23H25N5O8/c1-2-9-36-23(34)28-18(21(31)32)14-26-20(30)17-6-5-16(11-19(17)29)35-10-8-25-22(33)27-13-15-4-3-7-24-12-15/h1,3-7,11-12,18,29H,8-10,13-14H2,(H,26,30)(H,28,34)(H,31,32)(H2,25,27,33)/t18-/m0/s1
InChIKeyJOJICLVENIEHBS-SFHVURJKSA-N
XLogP0.21
TPSA188.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
CID 10289224
(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10173873
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 60573209
2-hydroxy-4-methoxy-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 51097476
2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 18506521
(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid
CID 10288314
N-(2-phenoxyethyl)-2-(pyridin-3-ylmethylamino)quinoline-4-carboxamide
CID 117090736
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10218453
(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57040700
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid (CID 57060560) is (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid is C#CCOC(=O)N[C@@H](CNC(=O)c1ccc(OCCNC(=O)NCc2cccnc2)cc1O)C(=O)O.
What is the InChIKey of (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid?
The InChIKey is JOJICLVENIEHBS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N5O8/c1-2-9-36-23(34)28-18(21(31)32)14-26-20(30)17-6-5-16(11-19(17)29)35-10-8-25-22(33)27-13-15-4-3-7-24-12-15/h1,3-7,11-12,18,29H,8-10,13-14H2,(H,26,30)(H,28,34)(H,31,32)(H2,25,27,33)/t18-/m0/s1.
What are the key properties of (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid?
(2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid has a molecular weight of 499.48 g/mol, XLogP of 0.21, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-hydroxy-4-[2-(pyridin-3-ylmethylcarbamoylamino)ethoxy]benzoyl]amino]-2-(prop-2-ynoxycarbonylamino)propanoic acid is sourced from PubChem (CID 57060560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).