CID 172734642

C13H21CaN3O8S — CID 172734642

IUPAC—
SMILESCC(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.[Ca]
InChIInChI=1S/C13H21N3O8S.Ca/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23;/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23);/t6?,7-,8-;/m0./s1
InChIKeyIGLRVNZNMVTNKZ-VRNPKMDQSA-N
MW419.47 g/mol
LogP-2.88
Rot. Bonds11

About CID 172734642

CID 172734642 (PubChem CID 172734642) has the molecular formula C13H21CaN3O8S and a molecular weight of 419.47 g/mol.

Molecular Properties

Compound NameCID 172734642
PubChem CID172734642
Molecular FormulaC13H21CaN3O8S
Molecular Weight419.47 g/mol
Exact Mass419.07
IUPAC Name—
SMILESCC(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.[Ca]
InChIInChI=1S/C13H21N3O8S.Ca/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23;/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23);/t6?,7-,8-;/m0./s1
InChIKeyIGLRVNZNMVTNKZ-VRNPKMDQSA-N
XLogP-2.88
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 5-2.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 89187150
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 146262804
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88937937
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 3035006
2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54095061

Frequently Asked Questions

What is the IUPAC name of CID 172734642?
The IUPAC name of CID 172734642 (CID 172734642) is not available.
What is the SMILES notation for CID 172734642?
The canonical SMILES for CID 172734642 is CC(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.[Ca].
What is the InChIKey of CID 172734642?
The InChIKey is IGLRVNZNMVTNKZ-VRNPKMDQSA-N. The full InChI is InChI=1S/C13H21N3O8S.Ca/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23;/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23);/t6?,7-,8-;/m0./s1.
What are the key properties of CID 172734642?
CID 172734642 has a molecular weight of 419.47 g/mol, XLogP of -2.88, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172734642 is sourced from PubChem (CID 172734642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).