2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid

C19H25N3O5 — CID 22873112

IUPAC2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)CC[C@@H]2CCCCN21
InChIInChI=1S/C19H25N3O5/c23-17(24)12-22-18(25)16(10-9-15-8-4-5-11-21(15)22)20-19(26)27-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,26)(H,23,24)/t15-,16-/m0/s1
InChIKeyCTMSMIGIWGKHIK-HOTGVXAUSA-N
MW375.43 g/mol
LogP1.76
Rot. Bonds5

About 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid

2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid (PubChem CID 22873112) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
PubChem CID22873112
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)CC[C@@H]2CCCCN21
InChIInChI=1S/C19H25N3O5/c23-17(24)12-22-18(25)16(10-9-15-8-4-5-11-21(15)22)20-19(26)27-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,26)(H,23,24)/t15-,16-/m0/s1
InChIKeyCTMSMIGIWGKHIK-HOTGVXAUSA-N
XLogP1.76
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,5aR)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-4,5,5a,6,7,8-hexahydro-3H-pyrrolo[1,2-b]diazepin-1-yl]acetic acid
CID 57211939
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
CID 101191342
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid (CID 22873112) is 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)CC[C@@H]2CCCCN21.
What is the InChIKey of 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
The InChIKey is CTMSMIGIWGKHIK-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25N3O5/c23-17(24)12-22-18(25)16(10-9-15-8-4-5-11-21(15)22)20-19(26)27-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,26)(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid has a molecular weight of 375.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid is sourced from PubChem (CID 22873112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).