2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate

C21H27N4O8S- — CID 101132906

About 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate

2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate (PubChem CID 101132906) has the molecular formula C21H27N4O8S- and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate.

Molecular Properties

• Compound Name: 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate
• PubChem CID: 101132906
• Molecular Formula: C21H27N4O8S-
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)C(CCC(=O)SCC(=O)[O-])NC(=O)OCc1ccccc1)C(N)=O
• InChI: InChI=1S/C21H28N4O8S/c1-12(18(22)29)23-19(30)13(2)24-20(31)15(8-9-17(28)34-11-16(26)27)25-21(32)33-10-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H2,22,29)(H,23,30)(H,24,31)(H,25,32)(H,26,27)/p-1/t12-,13-,15?/m0/s1
• InChIKey: ZNOUWNRPMYZQPL-QNIGDANOSA-M
• XLogP: -1.43
• TPSA: 196.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate?

The IUPAC name of 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate (CID 101132906) is 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate.

What is the SMILES notation for 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate?

The canonical SMILES for 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate is C[C@H](NC(=O)[C@H](C)NC(=O)C(CCC(=O)SCC(=O)[O-])NC(=O)OCc1ccccc1)C(N)=O.

What is the InChIKey of 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate?

The InChIKey is ZNOUWNRPMYZQPL-QNIGDANOSA-M. The full InChI is InChI=1S/C21H28N4O8S/c1-12(18(22)29)23-19(30)13(2)24-20(31)15(8-9-17(28)34-11-16(26)27)25-21(32)33-10-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H2,22,29)(H,23,30)(H,24,31)(H,25,32)(H,26,27)/p-1/t12-,13-,15?/m0/s1.

What are the key properties of 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate?

2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate has a molecular weight of 495.53 g/mol, XLogP of -1.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate is sourced from PubChem (CID 101132906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).