methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate

C10H22N4O3S — CID 59993746

IUPACmethyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate
SMILESCOC(=O)NCCNCCCNC(=O)[C@@H](N)CS
InChIInChI=1S/C10H22N4O3S/c1-17-10(16)14-6-5-12-3-2-4-13-9(15)8(11)7-18/h8,12,18H,2-7,11H2,1H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyKMRFQQNHMBIMPA-QMMMGPOBSA-N
MW278.38 g/mol
LogP-1.30
Rot. Bonds9

About methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate

methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate (PubChem CID 59993746) has the molecular formula C10H22N4O3S and a molecular weight of 278.38 g/mol. Its IUPAC name is methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate
PubChem CID59993746
Molecular FormulaC10H22N4O3S
Molecular Weight278.38 g/mol
Exact Mass278.14
IUPAC Namemethyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate
SMILESCOC(=O)NCCNCCCNC(=O)[C@@H](N)CS
InChIInChI=1S/C10H22N4O3S/c1-17-10(16)14-6-5-12-3-2-4-13-9(15)8(11)7-18/h8,12,18H,2-7,11H2,1H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyKMRFQQNHMBIMPA-QMMMGPOBSA-N
XLogP-1.30
TPSA105.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate (CID 59993746) is methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate is COC(=O)NCCNCCCNC(=O)[C@@H](N)CS.
What is the InChIKey of methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate?
The InChIKey is KMRFQQNHMBIMPA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H22N4O3S/c1-17-10(16)14-6-5-12-3-2-4-13-9(15)8(11)7-18/h8,12,18H,2-7,11H2,1H3,(H,13,15)(H,14,16)/t8-/m0/s1.
What are the key properties of methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate?
methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate has a molecular weight of 278.38 g/mol, XLogP of -1.30, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate is sourced from PubChem (CID 59993746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).