(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid

C14H25N3O6 — CID 14655139

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25N3O6/c1-7(10(18)16-9(3)12(20)21)15-11(19)8(2)17-13(22)23-14(4,5)6/h7-9H,1-6H3,(H,15,19)(H,16,18)(H,17,22)(H,20,21)/t7-,8-,9-/m0/s1
InChIKeyGKLRPTKGJVEDRU-CIUDSAMLSA-N
MW331.37 g/mol
LogP-0.01
Rot. Bonds6

About (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 14655139) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID14655139
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25N3O6/c1-7(10(18)16-9(3)12(20)21)15-11(19)8(2)17-13(22)23-14(4,5)6/h7-9H,1-6H3,(H,15,19)(H,16,18)(H,17,22)(H,20,21)/t7-,8-,9-/m0/s1
InChIKeyGKLRPTKGJVEDRU-CIUDSAMLSA-N
XLogP-0.01
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 14655139) is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is GKLRPTKGJVEDRU-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-7(10(18)16-9(3)12(20)21)15-11(19)8(2)17-13(22)23-14(4,5)6/h7-9H,1-6H3,(H,15,19)(H,16,18)(H,17,22)(H,20,21)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 14655139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).