CID 173434079

C18H30N2NaO6 — CID 173434079

IUPAC—
SMILESCCOC(=O)C=C(C)NCCCC[C@H](NC(C)=CC(=O)OCC)C(=O)O.[Na]
InChIInChI=1S/C18H30N2O6.Na/c1-5-25-16(21)11-13(3)19-10-8-7-9-15(18(23)24)20-14(4)12-17(22)26-6-2;/h11-12,15,19-20H,5-10H2,1-4H3,(H,23,24);/t15-;/m0./s1
InChIKeyZCSAZMXLRTWUNX-RSAXXLAASA-N
MW393.44 g/mol
LogP1.34
Rot. Bonds13

About CID 173434079

CID 173434079 (PubChem CID 173434079) has the molecular formula C18H30N2NaO6 and a molecular weight of 393.44 g/mol.

Molecular Properties

Compound NameCID 173434079
PubChem CID173434079
Molecular FormulaC18H30N2NaO6
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name—
SMILESCCOC(=O)C=C(C)NCCCC[C@H](NC(C)=CC(=O)OCC)C(=O)O.[Na]
InChIInChI=1S/C18H30N2O6.Na/c1-5-25-16(21)11-13(3)19-10-8-7-9-15(18(23)24)20-14(4)12-17(22)26-6-2;/h11-12,15,19-20H,5-10H2,1-4H3,(H,23,24);/t15-;/m0./s1
InChIKeyZCSAZMXLRTWUNX-RSAXXLAASA-N
XLogP1.34
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 110191533
sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
CID 173434114
(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 72712280
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
CID 88753259
(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
CID 54140960
2,6-bis(carboxyamino)hexanoic acid
CID 23574348
potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
CID 23709840
ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate
CID 11337204
ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
CID 88725570
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815

Frequently Asked Questions

What is the IUPAC name of CID 173434079?
The IUPAC name of CID 173434079 (CID 173434079) is not available.
What is the SMILES notation for CID 173434079?
The canonical SMILES for CID 173434079 is CCOC(=O)C=C(C)NCCCC[C@H](NC(C)=CC(=O)OCC)C(=O)O.[Na].
What is the InChIKey of CID 173434079?
The InChIKey is ZCSAZMXLRTWUNX-RSAXXLAASA-N. The full InChI is InChI=1S/C18H30N2O6.Na/c1-5-25-16(21)11-13(3)19-10-8-7-9-15(18(23)24)20-14(4)12-17(22)26-6-2;/h11-12,15,19-20H,5-10H2,1-4H3,(H,23,24);/t15-;/m0./s1.
What are the key properties of CID 173434079?
CID 173434079 has a molecular weight of 393.44 g/mol, XLogP of 1.34, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173434079 is sourced from PubChem (CID 173434079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).