CID 174045937

C9H12BN2OS — CID 174045937

IUPAC—
SMILESN[C@H](CS)C(=O)N[B]c1ccccc1
InChIInChI=1S/C9H12BN2OS/c11-8(6-14)9(13)12-10-7-4-2-1-3-5-7/h1-5,8,14H,6,11H2,(H,12,13)/t8-/m1/s1
InChIKeyLLFRPORFPUJDLO-MRVPVSSYSA-N
MW207.09 g/mol
LogP-0.70
Rot. Bonds4

About CID 174045937

CID 174045937 (PubChem CID 174045937) has the molecular formula C9H12BN2OS and a molecular weight of 207.09 g/mol.

Molecular Properties

Compound NameCID 174045937
PubChem CID174045937
Molecular FormulaC9H12BN2OS
Molecular Weight207.09 g/mol
Exact Mass207.08
IUPAC Name—
SMILESN[C@H](CS)C(=O)N[B]c1ccccc1
InChIInChI=1S/C9H12BN2OS/c11-8(6-14)9(13)12-10-7-4-2-1-3-5-7/h1-5,8,14H,6,11H2,(H,12,13)/t8-/m1/s1
InChIKeyLLFRPORFPUJDLO-MRVPVSSYSA-N
XLogP-0.70
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.09
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18256354
diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate
CID 159429647
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 18220005
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
(2R)-2-amino-4-phenyl-1-sulfanylpentan-3-one
CID 172995956
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18261945
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 145454839
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 175808276
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one
CID 88675596
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 175808207

Frequently Asked Questions

What is the IUPAC name of CID 174045937?
The IUPAC name of CID 174045937 (CID 174045937) is not available.
What is the SMILES notation for CID 174045937?
The canonical SMILES for CID 174045937 is N[C@H](CS)C(=O)N[B]c1ccccc1.
What is the InChIKey of CID 174045937?
The InChIKey is LLFRPORFPUJDLO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12BN2OS/c11-8(6-14)9(13)12-10-7-4-2-1-3-5-7/h1-5,8,14H,6,11H2,(H,12,13)/t8-/m1/s1.
What are the key properties of CID 174045937?
CID 174045937 has a molecular weight of 207.09 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045937 is sourced from PubChem (CID 174045937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).