methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate

C28H37N3O4S — CID 100963953

IUPACmethyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NCC(C)NC(=S)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C28H37N3O4S/c1-6-17(2)25(27(32)34-5)29-15-18(3)30-26(36)19(4)31-28(33)35-16-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,17-19,24-25,29H,6,15-16H2,1-5H3,(H,30,36)(H,31,33)/t17?,18?,19-,25-/m0/s1
InChIKeyJWBBSNPGLZNRAZ-XZYMBRPJSA-N
MW511.69 g/mol
LogP4.40
Rot. Bonds11

About methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate

methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate (PubChem CID 100963953) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate
PubChem CID100963953
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC Namemethyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NCC(C)NC(=S)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C28H37N3O4S/c1-6-17(2)25(27(32)34-5)29-15-18(3)30-26(36)19(4)31-28(33)35-16-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,17-19,24-25,29H,6,15-16H2,1-5H3,(H,30,36)(H,31,33)/t17?,18?,19-,25-/m0/s1
InChIKeyJWBBSNPGLZNRAZ-XZYMBRPJSA-N
XLogP4.40
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 91501008
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate (CID 100963953) is methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate is CCC(C)[C@H](NCC(C)NC(=S)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate?
The InChIKey is JWBBSNPGLZNRAZ-XZYMBRPJSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-6-17(2)25(27(32)34-5)29-15-18(3)30-26(36)19(4)31-28(33)35-16-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,17-19,24-25,29H,6,15-16H2,1-5H3,(H,30,36)(H,31,33)/t17?,18?,19-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate?
methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate has a molecular weight of 511.69 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate is sourced from PubChem (CID 100963953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).