sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide

C27H39N2NaO8 — CID 10459984

IUPACsodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide
SMILESC=CCOc1ccc(C[C@@H](C(=O)[N-]C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.[Na+]
InChIInChI=1S/C27H40N2O8.Na/c1-11-16-34-19-14-12-18(13-15-19)17-20(21(30)28-22(31)35-25(2,3)4)29(23(32)36-26(5,6)7)24(33)37-27(8,9)10;/h11-15,20H,1,16-17H2,2-10H3,(H,28,30,31);/q;+1/p-1/t20-;/m0./s1
InChIKeyOABZEFKCHXFTBE-BDQAORGHSA-M
MW542.61 g/mol
LogP3.17
Rot. Bonds7

About sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide

sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide (PubChem CID 10459984) has the molecular formula C27H39N2NaO8 and a molecular weight of 542.61 g/mol. Its IUPAC name is sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide.

Molecular Properties

Compound Namesodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide
PubChem CID10459984
Molecular FormulaC27H39N2NaO8
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC Namesodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide
SMILESC=CCOc1ccc(C[C@@H](C(=O)[N-]C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.[Na+]
InChIInChI=1S/C27H40N2O8.Na/c1-11-16-34-19-14-12-18(13-15-19)17-20(21(30)28-22(31)35-25(2,3)4)29(23(32)36-26(5,6)7)24(33)37-27(8,9)10;/h11-15,20H,1,16-17H2,2-10H3,(H,28,30,31);/q;+1/p-1/t20-;/m0./s1
InChIKeyOABZEFKCHXFTBE-BDQAORGHSA-M
XLogP3.17
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90122425
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603

Frequently Asked Questions

What is the IUPAC name of sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide?
The IUPAC name of sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide (CID 10459984) is sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide.
What is the SMILES notation for sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide?
The canonical SMILES for sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide is C=CCOc1ccc(C[C@@H](C(=O)[N-]C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.[Na+].
What is the InChIKey of sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide?
The InChIKey is OABZEFKCHXFTBE-BDQAORGHSA-M. The full InChI is InChI=1S/C27H40N2O8.Na/c1-11-16-34-19-14-12-18(13-15-19)17-20(21(30)28-22(31)35-25(2,3)4)29(23(32)36-26(5,6)7)24(33)37-27(8,9)10;/h11-15,20H,1,16-17H2,2-10H3,(H,28,30,31);/q;+1/p-1/t20-;/m0./s1.
What are the key properties of sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide?
sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide has a molecular weight of 542.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide is sourced from PubChem (CID 10459984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).