(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C18H25N3O7 — CID 50914014

IUPAC(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESC[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H25N3O7/c1-12(15(22)23)20-17(26)21-14(16(24)25)9-5-6-10-19-18(27)28-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,19,27)(H,22,23)(H,24,25)(H2,20,21,26)/t12-,14-/m0/s1
InChIKeyZDVYUEGBSZKGTJ-JSGCOSHPSA-N
MW395.41 g/mol
LogP1.31
Rot. Bonds11

About (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 50914014) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID50914014
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESC[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H25N3O7/c1-12(15(22)23)20-17(26)21-14(16(24)25)9-5-6-10-19-18(27)28-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,19,27)(H,22,23)(H,24,25)(H2,20,21,26)/t12-,14-/m0/s1
InChIKeyZDVYUEGBSZKGTJ-JSGCOSHPSA-N
XLogP1.31
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 50914014) is (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid is C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is ZDVYUEGBSZKGTJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-12(15(22)23)20-17(26)21-14(16(24)25)9-5-6-10-19-18(27)28-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,19,27)(H,22,23)(H,24,25)(H2,20,21,26)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 395.41 g/mol, XLogP of 1.31, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxyethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 50914014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).