CID 134328577

C14H23N3NaO3S2 — CID 134328577

IUPAC—
SMILESO=C(CCCCC(S)CCS)N[C@@H](Cc1cnc[nH]1)C(=O)O.[Na]
InChIInChI=1S/C14H23N3O3S2.Na/c18-13(4-2-1-3-11(22)5-6-21)17-12(14(19)20)7-10-8-15-9-16-10;/h8-9,11-12,21-22H,1-7H2,(H,15,16)(H,17,18)(H,19,20);/t11?,12-;/m0./s1
InChIKeyYLVKEHFFJLUJHX-MMFRDWCLSA-N
MW368.48 g/mol
LogP1.32
Rot. Bonds11

About CID 134328577

CID 134328577 (PubChem CID 134328577) has the molecular formula C14H23N3NaO3S2 and a molecular weight of 368.48 g/mol.

Molecular Properties

Compound NameCID 134328577
PubChem CID134328577
Molecular FormulaC14H23N3NaO3S2
Molecular Weight368.48 g/mol
Exact Mass368.11
IUPAC Name—
SMILESO=C(CCCCC(S)CCS)N[C@@H](Cc1cnc[nH]1)C(=O)O.[Na]
InChIInChI=1S/C14H23N3O3S2.Na/c18-13(4-2-1-3-11(22)5-6-21)17-12(14(19)20)7-10-8-15-9-16-10;/h8-9,11-12,21-22H,1-7H2,(H,15,16)(H,17,18)(H,19,20);/t11?,12-;/m0./s1
InChIKeyYLVKEHFFJLUJHX-MMFRDWCLSA-N
XLogP1.32
TPSA95.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
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N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide
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(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
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(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
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(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 134328577?
The IUPAC name of CID 134328577 (CID 134328577) is not available.
What is the SMILES notation for CID 134328577?
The canonical SMILES for CID 134328577 is O=C(CCCCC(S)CCS)N[C@@H](Cc1cnc[nH]1)C(=O)O.[Na].
What is the InChIKey of CID 134328577?
The InChIKey is YLVKEHFFJLUJHX-MMFRDWCLSA-N. The full InChI is InChI=1S/C14H23N3O3S2.Na/c18-13(4-2-1-3-11(22)5-6-21)17-12(14(19)20)7-10-8-15-9-16-10;/h8-9,11-12,21-22H,1-7H2,(H,15,16)(H,17,18)(H,19,20);/t11?,12-;/m0./s1.
What are the key properties of CID 134328577?
CID 134328577 has a molecular weight of 368.48 g/mol, XLogP of 1.32, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134328577 is sourced from PubChem (CID 134328577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).